INVESTIGADORES
ROITBERG Adrian
artículos
LIU, JINFENG; SWAILS, JASON; ZHANG, JOHN Z. H.; HE, XIAO; ROITBERG, ADRIAN E.
A coupled ionization-conformational equilibrium is required to understand the properties of ionizable residues in the hydrophobic interior of staphylococcal nuclease
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2018 vol. 140 p. 1639 - 1648
SMITH, JUSTIN S.; NEBGEN, BEN; LUBBERS, NICHOLAS; ISAYEV, OLEXANDR; ROITBERG, ADRIAN E.
Less is more: Sampling chemical space with active learning
JOURNAL OF CHEMICAL PHYSICS; Año: 2018 vol. 148
CHOUINARD, CHRISTOPHER D.; CRUZEIRO, VINÍCIUS WILIAN D.; KEMPERMAN, ROBIN H.J.; ORANZI, NICHOLAS R.; ROITBERG, ADRIAN E.; YOST, RICHARD A.
Cation-dependent conformations in 25-hydroxyvitamin D3-cation adducts measured by ion mobility-mass spectrometry and theoretical modeling
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY; Año: 2018 vol. 432 p. 1 - 8
NELSON, TAMMIE R.; ONDARSE-ALVAREZ, DIANELYS; OLDANI, NICOLAS; RODRIGUEZ-HERNANDEZ, BEATRIZ; ALFONSO-HERNANDEZ, LAURA; GALINDO, JOHAN F.; KLEIMAN, VALERIA D.; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
NATURE COMMUNICATIONS; Año: 2018 vol. 9
SMITH, J. S; ISAYEV, O; ADRIAN ROITBERG
An extensible neural network potential with DFT accuracy at force field computational cost
Chemical Science; Año: 2017
CHOUINARD, CHRISTOPHER D.; CRUZEIRO, VINÍCIUS WILIAN D.; ROITBERG, ADRIAN E.; YOST, RICHARD A.
Experimental and Theoretical Investigation of Sodiated Multimers of Steroid Epimers with Ion Mobility-Mass Spectrometry
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY; Año: 2017 vol. 28 p. 323 - 331
CHOUINARD, CHRISTOPHER D.; CRUZEIRO, VINÍCIUS WILIAN D.; BEEKMAN, CHRISTOPHER R.; ROITBERG, ADRIAN E.; YOST, RICHARD A.
Investigating Differences in Gas-Phase Conformations of 25-Hydroxyvitamin D3 Sodiated Epimers using Ion Mobility-Mass Spectrometry and Theoretical Modeling
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY; Año: 2017 vol. 28 p. 1497 - 1505
NELSON, TAMMIE; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores
Journal of Physical Chemistry Letters; Año: 2017 vol. 8 p. 3020 - 3031
SMITH, JUSTIN S.; ISAYEV, OLEXANDR; ROITBERG, ADRIAN E.
Data Descriptor: ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules
Scientific Data; Año: 2017 vol. 4
RAÚL ITHURALDE; ADRIAN ROITBERG; TURJANSKI AG
Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2016 vol. 138
AVNI BHATT; BRIAN P. MAHON; VINICIUS WILIAN D. CRUZEIRO; BENEDETTA CORNELIO; MARIE LARONZE-COCHARD; MARIANGELA CERUSO; JANOS SAPI; GRAHAM A. RANCE; ANDREI N. KHLOBYSTOV; ANTONELLA FONTANA; ADRIAN ROITBERG; CLAUDIU T. SUPURAN; ROBERT MCKENNA
Structure-Activity Relationships of Benzenesulfonamide- Based Inhibitors towards Carbonic Anhydrase Isoform Specificity
ChemBioChem; Año: 2016
LUCÍA ÁLVAREZ; ARIEL LEWIS-BALLESTER; ADRIÁN ROITBERG; DARÍO A. ESTRIN; SYUN-RU YEH; MARCELO A. MARTI; LUCIANA CAPECE
Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications
BIOCHEMISTRY; Lugar: Washington; Año: 2016
BLANCO CAPURRO, JUAN I. ; CHAD W. HOPKINS; GUSTAVO PIERDOMINICI SOTTILE; MARIANO C. GONZÁLEZ LEBRERO; ADRIAN ROITBERG; MARCELO A. MARTI
Theoretical Insights Into the Reaction and Inhibition Mechanism of the Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2016 vol. 121
CHRISTOPHER D. CHOUINARD; VINÍCIUS WILIAN D. CRUZEIRO; ADRIAN E. ROITBERG; RICHARD A. YOST
Experimental and Theoretical Investigation of Sodiated Multimers of Steroid Epimers with Ion Mobility-Mass Spectrometry
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY; Lugar: Amsterdam; Año: 2016
VINÍCIUS WILIAN D. CRUZEIRO; ADRIAN ROITBERG; NICOLAS C. POLFER
Applying the Variational Method to the Hydrogen atom and Dihydrogen molecule within the IPython notebook platform
JOURNAL OF CHEMICAL EDUCATION; Lugar: Washington; Año: 2016 vol. 93 p. 1578 - 1585
ONDARSE-ALVAREZ, D; SEVNUR KÖMÜRLÜ; ADRIAN E ROITBERG; GUSTAVO PIERDOMINICI-SOTTILE; SERGEI TRETIAK; FERNANDEZ-ALBERTI, SEBASTIAN; VALERIA D. KLEIMAN
Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2016 vol. 18 p. 25080 - 25089
CLAUDIO RAMÍREZ; ARIEL PETRUK; MAURO BRINGAS; ESTRIN DA; ROITBERG, ADRIAN E.; MARCELO A. MARTI; CAPECE L
Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2016
JOHAN F. GALINDO; EVRIM ATAS; AYSUN ALTAN; DANIEL G. KURODA; SEBASTIAN FERNANDEZ-ALBERTI; SERGEI TRETIAK; ADRIAN E. ROITBERG; VALERIA D. KLEIMAN
Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2016
NATALI V. DI RUSSO; HEATHER L. CONDURSO; KUNHUA LI; STEVEN D. BRUNER; ADRIAN E. ROITBERG
Oxygen diffusion pathways in a cofactor- independent dioxygenase
Chemical Science; Año: 2015
NATHAN T. SHEWMON; DAVITA L. WATKINS; JOHAN F. GALINDO; RAGHIDA BOU ZERDAN; JIHUA CHEN; JONG KEUM; ADRIAN E. ROITBERG; JIANGENG XUE; RONALD K. CASTELLANO
Enhancement in Organic Photovoltaic Efficiency through the Synergistic Interplay of Molecular Donor Hydrogen Bonding and π-Stacking
ADVANCED FUNCTIONAL MATERIALS; Lugar: Weinheim; Año: 2015
JOSÉ ROGÉRIO A. SILVA; THAVENDRAN GOVENDER; GLENN E. M. MAGUIRE; HENDRIK G. KRUGER; JERÔNIMO LAMEIRA; ADRIAN E. ROITBERG; CLÁUDIO NAHUM ALVES
Simulating the Inhibition Reaction of Mycobacterium tuberculosis L,D- Transpeptidase 2 by Carbapenems
CHEMICAL COMMUNICATIONS; Lugar: CAMBRIDGE; Año: 2015
MARCOS GROSSO; ADRIAN KALSTEIN; GUSTAVO PARISI; ADRIAN E. ROITBERG; SEBASTIAN FERNANDEZ-ALBERTI
On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a protein
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2015
MIGUEL A SOLER; TAMMIE NELSON; ADRIAN E ROITBERG; SERGEI TRETIAK; SEBASTIÁN FERNÁNDEZ ALBERTI
Signature of nonadiabatic coupling in excited-state vibrational modes
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2014 p. 1 - 27
JUAN A. BUEREN-CALABUIG; GUSTAVO PIERDOMINICI-SOTTILE; ADRIAN E. ROITBERG
Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-Sialidase and Trypanosoma rangeli Sialidase: A QM/MM modeling study
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2014 p. 1 - 15
NELSON, TAMMIE; SEBASTIAN FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
ACCOUNTS OF CHEMICAL RESEARCH; Año: 2014 p. 1155 - 1164
BERGONZO, CHRISTINA; NIEL M. HENRIKSEN ; DANIEL R. ROE; JASON M. SWAILS; ADRIAN E. ROITBERG; THOMAS E. CHEATHAM
Multi-dimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2014 p. 492 - 499
JASON M. SWAILS; DARRIN M. YORK ; ADRIAN E. ROITBERG
Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2014 p. 1341 - 1352
JOHAN F. GALINDO ; SEBASTIAN FERNANDEZ-ALBERTI ; ADRIAN E. ROITBERG
Electronic Excited State Specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2014 p. 26517 - 26528
PIERDOMINICI-SOTTILE G; PALMA J; ADRIAN E ROITBERG
Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase"
Proteins: Structure, Function, and Bioinformatics; Año: 2014 vol. 82 p. 424 - 425
MIGUEL A SOLER; TAMMIE NELSON; ADRIAN E ROITBERG; SERGEI TRETIAK; SEBASTIÁN FERNÁNDEZ ALBERTI
Signature of nonadiabatic coupling in excited-state vibrational modes
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2014 p. 1 - 27
JUAN A. BUEREN-CALABUIG; GUSTAVO PIERDOMINICI-SOTTILE; ADRIAN E. ROITBERG
Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-Sialidase and Trypanosoma rangeli Sialidase: A QM/MM modeling study
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2014 p. 1 - 15
NELSON, TAMMIE; SEBASTIAN FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
ACCOUNTS OF CHEMICAL RESEARCH; Año: 2014 p. 1155 - 1164
BERGONZO, CHRISTINA; NIEL M. HENRIKSEN ; DANIEL R. ROE; JASON M. SWAILS; ADRIAN E. ROITBERG; THOMAS E. CHEATHAM
Multi-dimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2014 p. 492 - 499
JASON M. SWAILS; DARRIN M. YORK ; ADRIAN E. ROITBERG
Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2014 p. 1341 - 1352
JOHAN F. GALINDO ; SEBASTIAN FERNANDEZ-ALBERTI ; ADRIAN E. ROITBERG
Electronic Excited State Specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2014 p. 26517 - 26528
PIERDOMINICI-SOTTILE G; PALMA J; ADRIAN E ROITBERG
Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase"
Proteins: Structure, Function, and Bioinformatics; Año: 2014 vol. 82 p. 424 - 425
ANA OLIVEIRA; ALESSANDRO ALLEGRI; AXEL BIDON-CHANAL; MARKUS KNIPP; ADRIAN E ROITBERG; STEFANIA ABBRUZZETTI; CRISTIANO VIAPPIANI; F. JAVIER LUQUE.
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Lugar: Amsterdam; Año: 2013 p. 1711 - 1721
MARÍA ANA CASTRO; ADRIÁN E. ROITBERG; FABIO D. CUKIERNIK
Electronic delocalization in coordination polymers based on bimetallic carboxylates
Journal of Chemical Theory and Computation; Año: 2013 p. 2609 - 2616
COREY N. STEDWELL; JOHAN F. GALINDO; ADRIAN E. ROITBERG; NICOLAS C. POLFER
Structures of Biomolecular Ions in the Gas Phase Probed by Infrared Light Sources
Annual Reviews of Analytical Chemistry; Año: 2013 p. 267 - 285
NELSON, TAMMIE; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI
Artifacts Due to Trivial Unavoided Crossings in the Modeling of Photoinduced Energy Transfer Dynamics in Extended Conjugated Molecules
CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2013 p. 208 - 213
BILL R MILLER III; ADRIAN E ROITBERG
Trypanosoma cruzi trans-sialidase as a drug target against Chagas? disease (American trypanosomiasis)
Future Medicinal Chemistry; Año: 2013 p. 1889 - 1900
DANIAL SABRI DASHTI ; ADRIAN E. ROITBERG
Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2013 p. 4692 - 4699
XUZHI ZHU; ALEXANDER B. NEPOMNYASHCHII; ADRIAN E. ROITBERG; B. A. PARKINSON; KIRK S. SCHANZE
Photosensitization of Single Crystal ZnO by a Conjugated Polyelectrolyte Designed to Avoid Aggregation
The Journal of Physical Chemistry Letters; Año: 2013 p. 3126 - 3220
SHUAI LIANG ; ADRIAN E. ROITBERG
AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in complex environments: Development and Testing
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2013 p. 4470 - 4480
BILL MILLER III; ADRIAN E ROITBERG
Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: screening for novel inhibitor scaffolds
Journal of Molecular Graphics and Modelling; Año: 2013 p. 84 - 97
TAMMIE NELSON; SEBASTIAN FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK
Nonadiabatic Excited-State Molecular Dynamics: Treatment of Electronic Decoherence
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2013 p. 224111 - 224121
TAMMIE NELSON; SEBASTIAN FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK
Conformational Disorder in Energy Transfer: Beyond Forster Theory
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: Cambridge; Año: 2013 p. 9245 - 9256
MARÍA ANA CASTRO; ADRIÁN E. ROITBERG; FABIO D. CUKIERNIK
Electronic delocalization in coordination polymers based on bimetallic carboxylates
Journal of Chemical Theory and Computation; Año: 2013 p. 2609 - 2616
ANA OLIVEIRA; ALESSANDRO ALLEGRI; AXEL BIDON-CHANAL; MARKUS KNIPP; ADRIAN E ROITBERG; STEFANIA ABBRUZZETTI; CRISTIANO VIAPPIANI; F. JAVIER LUQUE.
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Lugar: Amsterdam; Año: 2013 p. 1711 - 1721
COREY N. STEDWELL; JOHAN F. GALINDO; ADRIAN E. ROITBERG; NICOLAS C. POLFER
Structures of Biomolecular Ions in the Gas Phase Probed by Infrared Light Sources
Annual Reviews of Analytical Chemistry; Año: 2013 p. 267 - 285
MARIA ANA CASTRO; ROITBERG AE; CUKIERNIK FD
Simulation of Mesogenic Diruthenium Tetracarboxylates. Development of a Force Field for Coordination Polymers of the MMX type
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2013 p. 1283 - 1290
BOECHI L; ARRAR M; MARTÍ MA; OLSON JS; ROITBERG AE; ESTRIN DA
Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7
JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2013 p. 6754 - 6762
NELSON, TAMMIE; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI
Artifacts Due to Trivial Unavoided Crossings in the Modeling of Photoinduced Energy Transfer Dynamics in Extended Conjugated Molecules
CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2013 p. 208 - 213
BILL R MILLER III; ADRIAN E ROITBERG
Trypanosoma cruzi trans-sialidase as a drug target against Chagas? disease (American trypanosomiasis)
Future Medicinal Chemistry; Año: 2013 p. 1889 - 1900
DANIAL SABRI DASHTI ; ADRIAN E. ROITBERG
Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica Positioning
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2013 p. 4692 - 4699
XUZHI ZHU; ALEXANDER B. NEPOMNYASHCHII; ADRIAN E. ROITBERG; B. A. PARKINSON; KIRK S. SCHANZE
Photosensitization of Single Crystal ZnO by a Conjugated Polyelectrolyte Designed to Avoid Aggregation
The Journal of Physical Chemistry Letters; Año: 2013 p. 3126 - 3220
SHUAI LIANG ; ADRIAN E. ROITBERG
AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in complex environments: Development and Testing
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2013 p. 4470 - 4480
BILL MILLER III; ADRIAN E ROITBERG
Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: screening for novel inhibitor scaffolds
Journal of Molecular Graphics and Modelling; Año: 2013 p. 84 - 97
TAMMIE NELSON; SEBASTIAN FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK
Nonadiabatic Excited-State Molecular Dynamics: Treatment of Electronic Decoherence
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2013 p. 224111 - 224121
TAMMIE NELSON; SEBASTIAN FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK
Conformational Disorder in Energy Transfer: Beyond Forster Theory
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: Cambridge; Año: 2013 p. 9245 - 9256
MARIA ANA CASTRO; ROITBERG AE; CUKIERNIK FD
Simulation of Mesogenic Diruthenium Tetracarboxylates. Development of a Force Field for Coordination Polymers of the MMX type
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2013 p. 1283 - 1290
BOECHI L; ARRAR M; MARTÍ MA; OLSON JS; ROITBERG AE; ESTRIN DA
Hydrophobic effect drives oxygen uptake in myoglobin via histidine E7
JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2013 p. 6754 - 6762
S. FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; VALERIA D. KLEIMAN; T. NELSON; S. TRETIAK
Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2012 p. 1236 - 1241
FUDE FENG; SEOUNG HO LEE ; SUNG WON CHO; SEVNUR KÖMÜRLÜ; TRACY D. MCCARLEY; ADRIAN ROITBERG; VALERIA D. KLEIMAN; KIRK S. SCHANZE
Conjugated Polyelectrolyte Dendrimers: Aggregation, Photophysics, and Amplified Quenching
LANGMUIR; Lugar: Washington; Año: 2012 p. 16679 - 16691
MIGUEL A. SOLER; ADRIAN E. ROITBERG; TAMMIE NELSON; SERGEI TRETIAK ; SEBASTIAN FERNANDEZ-ALBERTI
Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2012 p. 9802 - 9810
MULHOLLAND, A.J; ADRIAN ROITBERG; TUÑON, I
Enzyme dynamics and catalysis in the mechanism of DNA polymerase
THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2012 p. 1286 - 1292
DI RUSSO NV; ESTRIN DA; MARTÍ MA; ROITBERG AE
pH-dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4
PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2012 p. 12761 - 12770
SWAILS, J. M; ADRIAN ROITBERG
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 p. 4393 - 4404
STEDWELL CN; GALINDO JF; GULYUZ K; ROITBERG AE; POLFER NC
Crown-complexation of protonated amino acids: influence on IRMPD spectra
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2012 p. 1181 - 1188
BILL R. MILLER , III; T. DWIGHT MCGEE , JR; JASON M. SWAILS; NADINE HOMEYER; HOLGER GOHLKE; ADRIAN E. ROITBERG
MMPBSA.py: an efficient program for end-state free energy calculations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 p. 3314 - 3321
DANIAL SABRI DASHTI; YILIN MENG; ADRIAN E. ROITBERG
pH-replica exchange Molecular Dynamics in proteins using a discrete protonation method
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 p. 8805 - 8811
ROBERTS BP; MILLER BR 3RD; ROITBERG AE; MERZ KM JR
Wide-Open Flaps Are Key to Urease Activity
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2012 p. 9934 - 9937
ROBERTS BP; SEABRA, GM; ROITBERG AE; MERZ KM ; DEUMENS, E; TORRAS J; TRICKEY SB
Comment on a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2012 vol. 33 p. 1643 - 1644
SEBASTIÁN FERNÁNDEZ ALBERTI; ROITBERG AE; NELSON, TAMMIE; TRETIAK, SERGEI
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2012 p. 14512 - 14522
NELSON, TAMMIE; SEBASTIÁN FERNÁNDEZ ALBERTI; CHERNYAK V; ROITBERG AE; SERGEI TRETIAK
Nonadiabatic Excited-State Molecular Dynamics (NA-ESMD). Numerical tests of convergence and parameters
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2012 p. 54108 - 54120
FUDE FENG; SEOUNG HO LEE ; SUNG WON CHO; SEVNUR KÖMÜRLÜ; TRACY D. MCCARLEY; ADRIAN ROITBERG; VALERIA D. KLEIMAN; KIRK S. SCHANZE
Conjugated Polyelectrolyte Dendrimers: Aggregation, Photophysics, and Amplified Quenching
LANGMUIR; Lugar: Washington; Año: 2012 p. 16679 - 16691
MIGUEL A. SOLER; ADRIAN E. ROITBERG; TAMMIE NELSON; SERGEI TRETIAK ; SEBASTIAN FERNANDEZ-ALBERTI
Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2012 p. 9802 - 9810
MULHOLLAND, A.J; ADRIAN ROITBERG; TUÑON, I
Enzyme dynamics and catalysis in the mechanism of DNA polymerase
THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2012 p. 1286 - 1292
DI RUSSO NV; ESTRIN DA; MARTÍ MA; ROITBERG AE
pH-dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4
PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2012 p. 12761 - 12770
SWAILS, J. M; ADRIAN ROITBERG
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 p. 4393 - 4404
STEDWELL CN; GALINDO JF; GULYUZ K; ROITBERG AE; POLFER NC
Crown-complexation of protonated amino acids: influence on IRMPD spectra
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2012 p. 1181 - 1188
BILL R. MILLER , III; T. DWIGHT MCGEE , JR; JASON M. SWAILS; NADINE HOMEYER; HOLGER GOHLKE; ADRIAN E. ROITBERG
MMPBSA.py: an efficient program for end-state free energy calculations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 p. 3314 - 3321
DANIAL SABRI DASHTI; YILIN MENG; ADRIAN E. ROITBERG
pH-replica exchange Molecular Dynamics in proteins using a discrete protonation method
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 p. 8805 - 8811
ROBERTS BP; MILLER BR 3RD; ROITBERG AE; MERZ KM JR
Wide-Open Flaps Are Key to Urease Activity
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2012 p. 9934 - 9937
S. FERNANDEZ-ALBERTI; ADRIAN E. ROITBERG; VALERIA D. KLEIMAN; T. NELSON; S. TRETIAK
Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2012 p. 1236 - 1241
ROBERTS BP; SEABRA, GM; ROITBERG AE; MERZ KM ; DEUMENS, E; TORRAS J; TRICKEY SB
Comment on a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2012 vol. 33 p. 1643 - 1644
SEBASTIÁN FERNÁNDEZ ALBERTI; ROITBERG AE; NELSON, TAMMIE; TRETIAK, SERGEI
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2012 p. 14512 - 14522
NELSON, TAMMIE; SEBASTIÁN FERNÁNDEZ ALBERTI; CHERNYAK V; ROITBERG AE; SERGEI TRETIAK
Nonadiabatic Excited-State Molecular Dynamics (NA-ESMD). Numerical tests of convergence and parameters
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2012 p. 54108 - 54120
GUSTAVO PIERDOMINICI-SOTTILE; NICOLE A. HORENSTEIN; ROITBERG AE
Free Energy Study of the Catalytic Mechanism of Trypanosoma cruzi trans-Sialidase. From the Michaelis Complex to the Covalent Intermediate
BIOCHEMISTRY; Lugar: Washington; Año: 2011 p. 10150 - 10158
RODRIGUEZ LIMARDO RG; FERREIRO DR; ROITBERG AE; MARTÍ MA; TURJANSKI AG
p38 Activation Triggers Dynamical Changes in Allosteric Docking Sites
BIOCHEMISTRY; Lugar: Washington; Año: 2011 p. 1384 - 1395
MENG Y; SABRI-DASHTI D; ROITBERG AE
Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2011 p. 2721 - 2727
NELSON, TAMMIE; SEBASTIÁN FERNÁNDEZ ALBERTI; CHERNYAK V; ROITBERG AE; SERGEI TRETIAK
Non-adiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2011 vol. 115 p. 5402 - 5414
GUSTAVO PIERDOMINICI-SOTTILE; NICOLE A. HORENSTEIN; ROITBERG AE
Free Energy Study of the Catalytic Mechanism of Trypanosoma cruzi trans-Sialidase. From the Michaelis Complex to the Covalent Intermediate
BIOCHEMISTRY; Lugar: Washington; Año: 2011 p. 10150 - 10158
RODRIGUEZ LIMARDO RG; FERREIRO DR; ROITBERG AE; MARTÍ MA; TURJANSKI AG
p38 Activation Triggers Dynamical Changes in Allosteric Docking Sites
BIOCHEMISTRY; Lugar: Washington; Año: 2011 p. 1384 - 1395
MENG Y; SABRI-DASHTI D; ROITBERG AE
Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2011 p. 2721 - 2727
NELSON, TAMMIE; SEBASTIÁN FERNÁNDEZ ALBERTI; CHERNYAK V; ROITBERG AE; SERGEI TRETIAK
Non-adiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2011 vol. 115 p. 5402 - 5414
GUSTAVO PIERDOMINICI-SOTTILE; ROITBERG AE
Proton Transfer Facilitated by Ligand Binding. An Energetic Analysis of the Catalytic Mechanism of Trypanosoma cruzi Trans-Sialidase
BIOCHEMISTRY; Lugar: Washington; Año: 2010 vol. 50 p. 836 - 842
DEFELIPE LA; DOLGHIH LA; ROITBERG AE; NOUZOVA M; MAYORAL JG; NORIEGA FG; TURJANSKI AG
Juvenile hormone synthesis: ?esterify then epoxidize? or ?epoxidize then esterify?? Insights from the structural characterization of juvenile hormone acid methyltransferase
INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY; Año: 2010 vol. 41 p. 228 - 235
SEBASTIÁN FERNÁNDEZ ALBERTI; KLEIMAN VD; TRETIAK, SERGEI; ROITBERG AE
Unidirectional Energy Transfer in Conjugated Molecules: the Crucial Role of High Frequency C=C bonds
Journal of Physical Chemistry Letters; Año: 2010 vol. 1 p. 2699 - 2704
PALMA JL; ATAS E; HARDISON L; MARDER TB; COLLINGS JC; BEEBY A; MELINGER JS; KRAUSE JL; KLEIMAN VD; ROITBERG AE
Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2010 p. 20702 - 20712
SINDHIKARA DJ; EMERSON DJ; ROITBERG AE
Exchange Often and Properly in Replica Exchange Molecular Dynamics
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2010 vol. 6 p. 2804 - 2808
CAPECE L; ARRAR M; ROITBERG AE; YEH SR; MARTÍ MA; ESTRIN DA
Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 vol. 78 p. 2961 - 2972
LAWRENZ M; WERESZCZYNSKI J; AMARO R; WALKER R; ROITBERG AE; MCCAMMON JA
Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 vol. 78 p. 2523 - 2532
MENG Y; ROITBERG AE
Constant pH Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model
BIOCHEMISTRY; Lugar: Washington; Año: 2010 vol. 6 p. 1401 - 1412
GUSTAVO PIERDOMINICI-SOTTILE; ROITBERG AE
Proton Transfer Facilitated by Ligand Binding. An Energetic Analysis of the Catalytic Mechanism of Trypanosoma cruzi Trans-Sialidase
BIOCHEMISTRY; Lugar: Washington; Año: 2010 vol. 50 p. 836 - 842
DEFELIPE LA; DOLGHIH LA; ROITBERG AE; NOUZOVA M; MAYORAL JG; NORIEGA FG; TURJANSKI AG
Juvenile hormone synthesis: ?esterify then epoxidize? or ?epoxidize then esterify?? Insights from the structural characterization of juvenile hormone acid methyltransferase
INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY; Año: 2010 vol. 41 p. 228 - 235
SEBASTIÁN FERNÁNDEZ ALBERTI; KLEIMAN VD; TRETIAK, SERGEI; ROITBERG AE
Unidirectional Energy Transfer in Conjugated Molecules: the Crucial Role of High Frequency C=C bonds
Journal of Physical Chemistry Letters; Año: 2010 vol. 1 p. 2699 - 2704
PALMA JL; ATAS E; HARDISON L; MARDER TB; COLLINGS JC; BEEBY A; MELINGER JS; KRAUSE JL; KLEIMAN VD; ROITBERG AE
Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2010 p. 20702 - 20712
SINDHIKARA DJ; EMERSON DJ; ROITBERG AE
Exchange Often and Properly in Replica Exchange Molecular Dynamics
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2010 vol. 6 p. 2804 - 2808
CAPECE L; ARRAR M; ROITBERG AE; YEH SR; MARTÍ MA; ESTRIN DA
Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 vol. 78 p. 2961 - 2972
LAWRENZ M; WERESZCZYNSKI J; AMARO R; WALKER R; ROITBERG AE; MCCAMMON JA
Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 vol. 78 p. 2523 - 2532
MENG Y; ROITBERG AE
Constant pH Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model
BIOCHEMISTRY; Lugar: Washington; Año: 2010 vol. 6 p. 1401 - 1412
WILLIAMS DE; PETERS MB; WANG B; ROITBERG AE; MERZ KM
AM1 Parameters for the Prediction of H-1 and C-13 NMR Chemical Shifts in Proteins
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 11550 - 11559
SINDHIKARA DJ; ROITBERG AE; MERZ KM
Apo and Nickel-Bound Forms of the Pyrococcus horikoshii Species of the Metalloregulatory Protein: NikR Characterized by Molecular Dynamics Simulations
BIOCHEMISTRY; Lugar: Washington; Año: 2009 vol. 48 p. 12024 - 12033
WANG XS; ROITBERG AE; RICHARDS NG
Computational Studies of Ammonia Channel Function in Glutamine 5'-Phosphoribosylpyrophosphate Amidotransferase
BIOCHEMISTRY; Lugar: Washington; Año: 2009 vol. 48 p. 12272 - 12282
DEMIR O; ROITBERG AE
Modulation of Catalytic Function by Differential Plasticity of the Active Site: Case Study of Trypanosoma cruzi trans-Sialidase and Trypanosoma rangeli Sialidase
BIOCHEMISTRY; Lugar: Washington; Año: 2009 vol. 48 p. 3398 - 3406
SEABRA, GM; WALKER RC; ROITBERG AE
Are Current Semiempirical Methods Better Than Force Fields?
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 11938 - 11948
SEBASTIÁN FERNÁNDEZ ALBERTI; KLEIMAN VD; TRETIAK, SERGEI; ROITBERG AE
Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 7535 - 7542
SINDHIKARA DJ; KIM S; VOTER AF; ROITBERG AE
Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2009 vol. 5 p. 1624 - 1631
DOLGHIH E; ORTIZ W; KIM S; KRUEGER BP; KRAUSE JL; ROITBERG AE
Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 4639 - 4646
MARTÍ MA; ESTRIN DA; ROITBERG AE
Molecular Basis for the pH Dependent Structural Transition of Nitrophorin 4
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2009 vol. 113 p. 2135 - 2142
SWAILS JM; MENG Y; WALKER FA; MARTÍ MA; ESTRIN DA; ROITBERG AE
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2009 vol. 113 p. 1192 - 2001
TORRAS J; SEABRA GD; ROITBERG AE
A Multiscale Treatment of Angeli's Salt Decomposition
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2009 vol. 5 p. 37 - 46
MAYORAL JG; NOUZOVA M; YOSHIYAMA M; SHIDONA T; HERNANDEZ-MARTINEZ S; DOLGHIH E; TURJANSKI AG; ROITBERG AE; PRIESTAP H; PEREZ M; IMPOINVIL L; NORIEGA FG
Molecular and Functional Characterization of a Juvenile Acid Methyltransferase Expressed in the Corpora Allata of Mosquitoes
INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY; Año: 2009 vol. 39 p. 31 - 37
WANG XS; ROITBERG AE; RICHARDS NG
Computational Studies of Ammonia Channel Function in Glutamine 5'-Phosphoribosylpyrophosphate Amidotransferase
BIOCHEMISTRY; Lugar: Washington; Año: 2009 vol. 48 p. 12272 - 12282
SINDHIKARA DJ; ROITBERG AE; MERZ KM
Apo and Nickel-Bound Forms of the Pyrococcus horikoshii Species of the Metalloregulatory Protein: NikR Characterized by Molecular Dynamics Simulations
BIOCHEMISTRY; Lugar: Washington; Año: 2009 vol. 48 p. 12024 - 12033
WILLIAMS DE; PETERS MB; WANG B; ROITBERG AE; MERZ KM
AM1 Parameters for the Prediction of H-1 and C-13 NMR Chemical Shifts in Proteins
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 11550 - 11559
DEMIR O; ROITBERG AE
Modulation of Catalytic Function by Differential Plasticity of the Active Site: Case Study of Trypanosoma cruzi trans-Sialidase and Trypanosoma rangeli Sialidase
BIOCHEMISTRY; Lugar: Washington; Año: 2009 vol. 48 p. 3398 - 3406
SEABRA, GM; WALKER RC; ROITBERG AE
Are Current Semiempirical Methods Better Than Force Fields?
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 11938 - 11948
SEBASTIÁN FERNÁNDEZ ALBERTI; KLEIMAN VD; TRETIAK, SERGEI; ROITBERG AE
Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 7535 - 7542
SINDHIKARA DJ; KIM S; VOTER AF; ROITBERG AE
Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2009 vol. 5 p. 1624 - 1631
DOLGHIH E; ORTIZ W; KIM S; KRUEGER BP; KRAUSE JL; ROITBERG AE
Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 4639 - 4646
MARTÍ MA; ESTRIN DA; ROITBERG AE
Molecular Basis for the pH Dependent Structural Transition of Nitrophorin 4
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2009 vol. 113 p. 2135 - 2142
SWAILS JM; MENG Y; WALKER FA; MARTÍ MA; ESTRIN DA; ROITBERG AE
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2009 vol. 113 p. 1192 - 2001
TORRAS J; SEABRA GD; ROITBERG AE
A Multiscale Treatment of Angeli's Salt Decomposition
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2009 vol. 5 p. 37 - 46
MAYORAL JG; NOUZOVA M; YOSHIYAMA M; SHIDONA T; HERNANDEZ-MARTINEZ S; DOLGHIH E; TURJANSKI AG; ROITBERG AE; PRIESTAP H; PEREZ M; IMPOINVIL L; NORIEGA FG
Molecular and Functional Characterization of a Juvenile Acid Methyltransferase Expressed in the Corpora Allata of Mosquitoes
INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY; Año: 2009 vol. 39 p. 31 - 37
MCGEE TD; EDWARDS J; ROITBERG AE
Preliminary Molecular Dynamic Simulations of the Estrogen Receptor from Antagonist to Apo
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH; Año: 2008 vol. 5 p. 111 - 114
CRECCA CR; ROITBERG AE
Using the Rosetta Algorithm and selected inter-residue distances to Predict Protein Structure
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2008 vol. 108 p. 2793 - 2802
CRECCA CR; ROITBERG AE
Using Distances between α-Carbons to Predict Protein Structure
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2008 vol. 108 p. 2782 - 2792
MARÍA ANA CASTRO; ROITBERG AE; CUKIERNIK
Theoretical and experimental studies of diruthenium tetracarboxylates structure, spectroscopy and electrochemistry
INORGANIC CHEMISTRY; Lugar: Washington; Año: 2008 vol. 47 p. 4682 - 4690
TORRAS J; SEABRA GD; DEUMENS, E; TRICKEY SB; ROITBERG AE
A versatile AMBER-Gaussian QM/MM interface through PUPIL
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2008 vol. 29 p. 1564 - 1573
MARTÍ MA; GONZALEZ LEBRERO MC; ROITBERG AE; ESTRIN DA
Bond or Cage Effect: How Nitrophorins Transport and Release Nitric Oxide
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2008 vol. 130 p. 1611 - 1618
KIM S; ROITBERG AE
Simulating Temperature Jumps for Protein Folding
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2008 vol. 112 p. 1525 - 1532
SINDHIKARA DJ; MENG Y; ROITBERG AE
Exchange frequency in replica exchange molecular dynamics
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2008 vol. 128 p. 24103 - 24113
MCGEE TD; EDWARDS J; ROITBERG AE
Preliminary Molecular Dynamic Simulations of the Estrogen Receptor from Antagonist to Apo
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH; Año: 2008 vol. 5 p. 111 - 114
CRECCA CR; ROITBERG AE
Using the Rosetta Algorithm and selected inter-residue distances to Predict Protein Structure
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2008 vol. 108 p. 2793 - 2802
CRECCA CR; ROITBERG AE
Using Distances between α-Carbons to Predict Protein Structure
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2008 vol. 108 p. 2782 - 2792
MARÍA ANA CASTRO; ROITBERG AE; CUKIERNIK
Theoretical and experimental studies of diruthenium tetracarboxylates structure, spectroscopy and electrochemistry
INORGANIC CHEMISTRY; Lugar: Washington; Año: 2008 vol. 47 p. 4682 - 4690
TORRAS J; SEABRA GD; DEUMENS, E; TRICKEY SB; ROITBERG AE
A versatile AMBER-Gaussian QM/MM interface through PUPIL
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2008 vol. 29 p. 1564 - 1573
MARTÍ MA; GONZALEZ LEBRERO MC; ROITBERG AE; ESTRIN DA
Bond or Cage Effect: How Nitrophorins Transport and Release Nitric Oxide
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2008 vol. 130 p. 1611 - 1618
KIM S; ROITBERG AE
Simulating Temperature Jumps for Protein Folding
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2008 vol. 112 p. 1525 - 1532
SINDHIKARA DJ; MENG Y; ROITBERG AE
Exchange frequency in replica exchange molecular dynamics
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2008 vol. 128 p. 24103 - 24113
ROITBERG AE; OKUR A; SIMMERLING CL
Coupling of Replica Exchange Simulations to a Non-Boltzmann Structure Reservoir
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2007 vol. 111 p. 2415 - 2418
SEABRA, GM; WALKER RC; ELSTNER M; CASE DA; ROITBERG AE
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the AMBER Molecular Dynamics Package
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2007 vol. 111 p. 5655 - 5664
ALKINS S; JIANG P; WANG L; ROITBERG AE; KRAUSE JL; CHENG H
Molecular dynamics simulations of alkanethiol monolayers with azobenzene molecules on the Au (111)
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2007 vol. 111 p. 14743 - 14752
DOLGHIH E; ROITBERG AE; KRAUSE JL
Fluorescence Resonance Energy Transfer in Dye-Labeled DNA
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; Año: 2007 vol. 190 p. 321 - 327
DOUCET D; ROITBERG AE; HAGEN SJ
Kinetics of internal-loop formation in polypeptide chains: a simulation study
BIOPHYSICAL JOURNAL; Año: 2007 vol. 92 p. 2281 - 2289
ROITBERG AE; OKUR A; SIMMERLING CL
Coupling of Replica Exchange Simulations to a Non-Boltzmann Structure Reservoir
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2007 vol. 111 p. 2415 - 2418
SEABRA, GM; WALKER RC; ELSTNER M; CASE DA; ROITBERG AE
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the AMBER Molecular Dynamics Package
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2007 vol. 111 p. 5655 - 5664
ALKINS S; JIANG P; WANG L; ROITBERG AE; KRAUSE JL; CHENG H
Molecular dynamics simulations of alkanethiol monolayers with azobenzene molecules on the Au (111)
JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2007 vol. 111 p. 14743 - 14752
DOLGHIH E; ROITBERG AE; KRAUSE JL
Fluorescence Resonance Energy Transfer in Dye-Labeled DNA
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; Año: 2007 vol. 190 p. 321 - 327
DOUCET D; ROITBERG AE; HAGEN SJ
Kinetics of internal-loop formation in polypeptide chains: a simulation study
BIOPHYSICAL JOURNAL; Año: 2007 vol. 92 p. 2281 - 2289
CRESPO A; MARTÍ MA; ROITBERG AE; AMZEL M; ESTRIN DA
The Catalytic Mechanism of Peptidylglycine a-Hydroxylating Monooxygenase Investigated by Computer Simulation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2006 vol. 128 p. 12817 - 12828
HORNAK V; ABER R; OKUR A; STRCKBINE B; ROITBERG AE; SIMMERLING CL
Comparison of multiple Amber force fields and development of improved protein backbone parameters
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2006 vol. 65 p. 712 - 725
SMITH N; ROITBERG AE; RIVERA E; HOWARD A; HOLDEN MJ; MAYHEW M; GALLAGHER DT
Structural analysis of ligand binding and catalysis in chorismate lyase
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Lugar: Amsterdam; Año: 2006 vol. 445 p. 72 - 80
CRECCA CR; ROITBERG AE
Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2006 vol. 110 p. 8188 - 8203
XIONG H; CRESPO A; MARTÍ MA; ESTRIN DA; ROITBERG AE
Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship
THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2006 vol. 106 p. 338 - 346
CRESPO A; MARTÍ MA; ROITBERG AE; AMZEL M; ESTRIN DA
The Catalytic Mechanism of Peptidylglycine a-Hydroxylating Monooxygenase Investigated by Computer Simulation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2006 vol. 128 p. 12817 - 12828
HORNAK V; ABER R; OKUR A; STRCKBINE B; ROITBERG AE; SIMMERLING CL
Comparison of multiple Amber force fields and development of improved protein backbone parameters
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2006 vol. 65 p. 712 - 725
SMITH N; ROITBERG AE; RIVERA E; HOWARD A; HOLDEN MJ; MAYHEW M; GALLAGHER DT
Structural analysis of ligand binding and catalysis in chorismate lyase
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Lugar: Amsterdam; Año: 2006 vol. 445 p. 72 - 80
CRECCA CR; ROITBERG AE
Theoretical Study of the Isomerization Mechanism of Azobenzene and Disubstituted Azobenzene Derivatives
JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2006 vol. 110 p. 8188 - 8203
XIONG H; CRESPO A; MARTÍ MA; ESTRIN DA; ROITBERG AE
Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship
THEORETICAL CHEMISTRY ACCOUNTS; Lugar: Berlin; Año: 2006 vol. 106 p. 338 - 346
ORTIZ W; KRUEGER BP; KLEIMAN VD; KRAUSE JL; ROITBERG AE
Energy Transfer in the Nanostar: The Role of Coulombic Coupling and Dynamics
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2005 vol. 109 p. 11512 - 11519
CRESPO A; MARTÍ MA; ESTRIN DA; ROITBERG AE
Multiple-Steering Molecular Dynamics QM-MM Free Energy Profiles in Enzymatic Reactions
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2005 vol. 127 p. 6940 - 6941
ORTIZ W; KRUEGER BP; KLEIMAN VD; KRAUSE JL; ROITBERG AE
Energy Transfer in the Nanostar: The Role of Coulombic Coupling and Dynamics
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2005 vol. 109 p. 11512 - 11519
CRESPO A; MARTÍ MA; ESTRIN DA; ROITBERG AE
Multiple-Steering Molecular Dynamics QM-MM Free Energy Profiles in Enzymatic Reactions
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2005 vol. 127 p. 6940 - 6941
ORTIZ W; KRAUSE JL; ROITBERG AE
Molecular Dynamics of Poly(benzylphenyl ether). Dendrimers: Efects of Backfolding on Förster Energy Transfer Rates
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2004 vol. 108 p. 8218 - 8225
ZHANG C; DU MH; CHENG HP; ZHANG XG; ROITBERG AE; KRAUSE JL
Coherent electron transport through an azobenzene molecule: A light driven molecular approach
PHYSICAL REVIEW LETTERS; Año: 2004 vol. 92 p. 158301 - 158303
ORTIZ W; KRAUSE JL; ROITBERG AE
Molecular Dynamics of Poly(benzylphenyl ether). Dendrimers: Efects of Backfolding on Förster Energy Transfer Rates
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2004 vol. 108 p. 8218 - 8225
ZHANG C; DU MH; CHENG HP; ZHANG XG; ROITBERG AE; KRAUSE JL
Coherent electron transport through an azobenzene molecule: A light driven molecular approach
PHYSICAL REVIEW LETTERS; Año: 2004 vol. 92 p. 158301 - 158303
CRESPO A; SCHERLIS DA; MARTÍ MA; ORDEJON P; ROITBERG AE; ESTRIN DA
A DFT based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2003 vol. 107 p. 13728 - 13736
WORTHINGTON SE; ROITBERG AE; KRAUSS M
Kinetic isotope effects in the active site of B.subtilis chorismate mutase
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2003 vol. 94 p. 287 - 292
CRESPO A; SCHERLIS DA; MARTÍ MA; ORDEJON P; ROITBERG AE; ESTRIN DA
A DFT based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2003 vol. 107 p. 13728 - 13736
WORTHINGTON SE; ROITBERG AE; KRAUSS M
Kinetic isotope effects in the active site of B.subtilis chorismate mutase
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2003 vol. 94 p. 287 - 292
BATTISTE MA; DUAN JX; ZHAI YA; GHIVIRIGA I; ABBOUD KA; ROITBERG AE; SHELTON GR; DOLBIER WR
4,5-Dehydrooctafluoro[2.2]paracyclophane: facile generation and extraordinary Diels¯Alder reactivity
TETRAHEDRON LETTERS; Año: 2002 vol. 43 p. 7047 - 7049
SIMMERLING CL; STROCKBINE B; ROITBERG AE
All atom structure prediction and folding simulations of a stable protein
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2002 vol. 124 p. 11258 - 11259
GONZALEZ LEBRERO MC; BIKIEL DE; ELOLA D; ESTRIN DA; ROITBERG AE
Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A QM/MM study
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2002 vol. 117 p. 2718 - 2722
QIU L; PABIT SA; ROITBERG AE; HAGEN SJ
Smaller and faster: The 20-residue Trp-cage folds in 4 microseconds
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2002 vol. 124 p. 12952 - 12953
BATTISTE MA; DUAN JX; ZHAI YA; GHIVIRIGA I; ABBOUD KA; ROITBERG AE; SHELTON GR; DOLBIER WR
4,5-Dehydrooctafluoro[2.2]paracyclophane: facile generation and extraordinary Diels¯Alder reactivity
TETRAHEDRON LETTERS; Año: 2002 vol. 43 p. 7047 - 7049
SIMMERLING CL; STROCKBINE B; ROITBERG AE
All atom structure prediction and folding simulations of a stable protein
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2002 vol. 124 p. 11258 - 11259
GONZALEZ LEBRERO MC; BIKIEL DE; ELOLA D; ESTRIN DA; ROITBERG AE
Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A QM/MM study
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2002 vol. 117 p. 2718 - 2722
MAYHEW MP; ROITBERG AE; TEWARI Y; HOLDEN MJ; VANDERAH D; VILKER VL
Benzocycloarene hydroxylation by P450 biocatalysis
NEW JOURNAL OF CHEMISTRY; Lugar: Cambridge; Año: 2002 vol. 26 p. 35 - 42
QIU L; PABIT SA; ROITBERG AE; HAGEN SJ
Smaller and faster: The 20-residue Trp-cage folds in 4 microseconds
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2002 vol. 124 p. 12952 - 12953
MAYHEW MP; ROITBERG AE; TEWARI Y; HOLDEN MJ; VANDERAH D; VILKER VL
Benzocycloarene hydroxylation by P450 biocatalysis
NEW JOURNAL OF CHEMISTRY; Lugar: Cambridge; Año: 2002 vol. 26 p. 35 - 42
WANG G; BLAISTEN-BAROJAS E; ROITBERG AE; MARTIN TP
Strontium clusters: many-body potential, energetics and structural transitions
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2001 vol. 115 p. 3640 - 3648
WORTHINGTON SE; ROITBERG AE; KRAUSS M
An MD/QM study of the chorismate mutase catalyzed claisen rearrangement reaction
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2001 vol. 105 p. 7087 - 7095
WANG L; ROITBERG AE; MEUSE C; GAIGALAS AK
Raman and FT-IR spectroscopies of fluorescein in solution
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; Lugar: Amsterdam; Año: 2001 vol. 57 p. 1781 - 1791
WANG G; BLAISTEN-BAROJAS E; ROITBERG AE; MARTIN TP
Strontium clusters: many-body potential, energetics and structural transitions
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2001 vol. 115 p. 3640 - 3648
WORTHINGTON SE; ROITBERG AE; KRAUSS M
An MD/QM study of the chorismate mutase catalyzed claisen rearrangement reaction
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2001 vol. 105 p. 7087 - 7095
WANG L; ROITBERG AE; MEUSE C; GAIGALAS AK
Raman and FT-IR spectroscopies of fluorescein in solution
SPECTROCHIMICA ACTA A: MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; Lugar: Amsterdam; Año: 2001 vol. 57 p. 1781 - 1791
ROITBERG AE; WORTHINGTON SE; HOLDEN MJ; MAYHEW MP; KRAUSS M
The electronic spectrum of the prephenate di-anion. An experimental and theoretical (MD/QM). comparison
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2000 vol. 122 p. 7312 - 7316
MUJICA V; ROITBERG AE; RATNER MA
Molecular wire conductance: electrostatic potential spatial effects
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2000 vol. 112 p. 6834 - 6839
MARKELZ AG; ROITBERG AE; HEILWEILL EH
Pulsed terahertz spectroscopy of biomolecules
CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2000 vol. 320 p. 42 - 48
ROITBERG AE; WORTHINGTON SE; HOLDEN MJ; MAYHEW MP; KRAUSS M
The electronic spectrum of the prephenate di-anion. An experimental and theoretical (MD/QM). comparison
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2000 vol. 122 p. 7312 - 7316
MUJICA V; ROITBERG AE; RATNER MA
Molecular wire conductance: electrostatic potential spatial effects
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2000 vol. 112 p. 6834 - 6839
MARKELZ AG; ROITBERG AE; HEILWEILL EH
Pulsed terahertz spectroscopy of biomolecules
CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2000 vol. 320 p. 42 - 48
YALIRAKI SN; ROITBERG AE; GONZALEZ C; MUJICA V; RATNER MA
The injecting energy at molecule/metal interfaces: implications for conductance of molecular junctions from an ab-initio molecular description
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1999 vol. 111 p. 6997 - 7002
MUJICA V; NITZAN A; MAO Y; DAVIS W; KEMP M; ROITBERG AE; RATNER MA
Electron transfer in molecules and molecular wires; geometry dependence, coherent transport and control
ADVANCES IN CHEMICAL PHYSICS; Año: 1999 vol. 107 p. 403 - 429
YALIRAKI SN; ROITBERG AE; GONZALEZ C; MUJICA V; RATNER MA
The injecting energy at molecule/metal interfaces: implications for conductance of molecular junctions from an ab-initio molecular description
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1999 vol. 111 p. 6997 - 7002
MUJICA V; NITZAN A; MAO Y; DAVIS W; KEMP M; ROITBERG AE; RATNER MA
Electron transfer in molecules and molecular wires; geometry dependence, coherent transport and control
ADVANCES IN CHEMICAL PHYSICS; Año: 1999 vol. 107 p. 403 - 429
RATNER MA; DAVIS W; KEMP M; MUJICA V; ROITBERG AE; YALIRAKI S
Molecular wires: charge transport, mechanisms and control
ANNALS OF THE NEW YORK ACADEMY OF SCIENCES.; Lugar: Londres; Año: 1998 vol. 852 p. 22 - 36
ROITBERG AE; HOLDEN MJ; MAYHEW M; KURNIKOV I; BERATAN D; VILKER V
Binding and electron transfer between putidaredoxin and cytochrome P450cam (CYP101). Theory and experiments
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 1998 vol. 120 p. 8927 - 8932
RATNER MA; DAVIS W; KEMP M; MUJICA V; ROITBERG AE; YALIRAKI S
Molecular wires: charge transport, mechanisms and control
ANNALS OF THE NEW YORK ACADEMY OF SCIENCES.; Lugar: Londres; Año: 1998 vol. 852 p. 22 - 36
ROITBERG AE; HOLDEN MJ; MAYHEW M; KURNIKOV I; BERATAN D; VILKER V
Binding and electron transfer between putidaredoxin and cytochrome P450cam (CYP101). Theory and experiments
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 1998 vol. 120 p. 8927 - 8932
ROITBERG AE
A molecular dynamics study of Fe2S2 putidaredoxin. Multiple conformations of the C-terminal region
BIOPHYSICAL JOURNAL; Año: 1997 vol. 73 p. 2138 - 2148
HOLDEN MJ; MAYHEW M; BUNK D; ROITBERG AE; VILKER V
Probing the interactions of putidaredoxin with redox partners in camphor P450 5-monooxygenase by mutagenesis of surface residues
JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 1997 vol. 272 p. 21720 - 21725
ROITBERG AE; GERBER RB; RATNER MA
A vibrational eigenfunction for a protein: The anharmonic Coupled-Mode Ground State of BPTI
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 1997 vol. 101 p. 1700 - 1706
ROITBERG AE
A molecular dynamics study of Fe2S2 putidaredoxin. Multiple conformations of the C-terminal region
BIOPHYSICAL JOURNAL; Año: 1997 vol. 73 p. 2138 - 2148
HOLDEN MJ; MAYHEW M; BUNK D; ROITBERG AE; VILKER V
Probing the interactions of putidaredoxin with redox partners in camphor P450 5-monooxygenase by mutagenesis of surface residues
JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 1997 vol. 272 p. 21720 - 21725
ROITBERG AE; GERBER RB; RATNER MA
A vibrational eigenfunction for a protein: The anharmonic Coupled-Mode Ground State of BPTI
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 1997 vol. 101 p. 1700 - 1706
NORRIS L; RATNER MA; ROITBERG AE; GERBER RB
Moller-Plesset perturbation theory applied to vibrational problems
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1996 vol. 105 p. 11261 - 11267
KEMP M; ROITBERG AE; WANTA T; MUJICA V; RATNER MA
Molecular wires, extended couplings and disorder effects
JOURNAL OF PHYSICAL CHEMISTRY; Lugar: Washington; Año: 1996 vol. 100 p. 8349 - 8355
MUJICA V; KEMP M; ROITBERG AE; RATNER MA
A model for coulomb interaction in electron transport in one-dimensional mesoscopic devices
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1996 vol. 104 p. 7296 - 7300
NORRIS L; RATNER MA; ROITBERG AE; GERBER RB
Moller-Plesset perturbation theory applied to vibrational problems
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1996 vol. 105 p. 11261 - 11267
KEMP M; ROITBERG AE; WANTA T; MUJICA V; RATNER MA
Molecular wires, extended couplings and disorder effects
JOURNAL OF PHYSICAL CHEMISTRY; Lugar: Washington; Año: 1996 vol. 100 p. 8349 - 8355
MUJICA V; KEMP M; ROITBERG AE; RATNER MA
A model for coulomb interaction in electron transport in one-dimensional mesoscopic devices
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1996 vol. 104 p. 7296 - 7300
ROITBERG AE; ELBER R; GERBER RB; RATNER MA
MOIL: a program for simulations of macromolecules
COMPUTER PHYSICS COMMUNICATIONS; Lugar: Amsterdam; Año: 1995 vol. 91 p. 159 - 166
ROITBERG AE; ELBER R; GERBER RB; RATNER MA
Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI
SCIENCE; Año: 1995 vol. 268 p. 1319 - 1322
ROITBERG AE; ELBER R; GERBER RB; RATNER MA
Anharmonic wave functions of proteins: quantum self-consistent field calculations of BPTI
SCIENCE; Año: 1995 vol. 268 p. 1319 - 1322
ROITBERG AE; ELBER R; GERBER RB; RATNER MA
MOIL: a program for simulations of macromolecules
COMPUTER PHYSICS COMMUNICATIONS; Lugar: Amsterdam; Año: 1995 vol. 91 p. 159 - 166
CHEONG A; ROITBERG AE; MUJICA V; RATNER MA
Resonances and interference effects on the effective electronic coupling in electron transfer
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; Año: 1994 vol. 82 p. 81 - 86
ROITBERG AE; GERBER RB; RATNER MA
A perturbed mean field approach to the decay rates of excited vibrational states in extended systems: an application to I2(Ne).n
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1994 vol. 100 p. 4355 - 4366
CHEONG A; ROITBERG AE; MUJICA V; RATNER MA
Resonances and interference effects on the effective electronic coupling in electron transfer
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; Año: 1994 vol. 82 p. 81 - 86
ROITBERG AE; GERBER RB; RATNER MA
A perturbed mean field approach to the decay rates of excited vibrational states in extended systems: an application to I2(Ne).n
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1994 vol. 100 p. 4355 - 4366
ROITBERG AE; ELBER R
Modeling side-chains In peptides and proteins - Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1991 vol. 95 p. 9277 - 9287
ROITBERG AE; ELBER R
Modeling side-chains In peptides and proteins - Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations
JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 1991 vol. 95 p. 9277 - 9287
