CAMPOLO, NICOLÁS; MASTROGIOVANNI, MAURICIO; MARIOTTI, MICHELE; ISSOGLIO, FEDERICO M.; ESTRIN, DARÍO; HÄGGLUND, PER; GRUNE, TILMAN; DAVIES, MICHAEL J.; BARTESAGHI, SILVINA; RADI, RAFAEL

Multiple oxidative post-translational modifications of human glutamine synthetase mediate peroxynitrite-dependent enzyme inactivation and aggregation

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2023

PEDRON, FEDERICO N.; MESSIAS, ANDRESA; ZEIDA, ARI; ROITBERG, ADRIÁN E.; ESTRIN, DARÍO A.

Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2023 vol. 63 p. 595 - 604

TOSSOUNIAN, MARIA-ARMINEH; HRISTOV, STEFAN DENCHEV; SEMELAK, JONATHAN ALEXIS; YU, BESS YI KUN; BACZYNSKA, MARIA; ZHAO, YUHAN; ESTRIN, DARIO ARIEL; TRUJILLO, MADIA; FILONENKO, VALERIY; GOUGE, JEROME; GOUT, IVAN

A Unique Mode of Coenzyme A Binding to the Nucleotide Binding Pocket of Human Metastasis Suppressor NME1

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; Año: 2023 vol. 24

SEBASTIANI, FEDERICO; DALI, ANDREA; ALONSO DE ARMIÑO, DIEGO JAVIER; CAMPAGNI, LORENZO; PATIL, GAURAV; BECUCCI, MAURIZIO; HOFBAUER, STEFAN; ESTRIN, DARIO A.; SMULEVICH, GIULIETTA

The role of the distal cavity in carbon monoxide stabilization in the coproheme decarboxylase enzyme from C. diphtheriae

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2023 vol. 245

PALERMO, JUAN CRUZ; COLOMBO, MELISA CARLLINNI; SCOCOZZA, MAGALÍ F.; MURGIDA, DANIEL H.; ESTRIN, DARÍO A.; BARI, SARA E.

Reduction of metmyoglobin by inorganic disulfide species

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2023 vol. 245

PALERMO, JUAN CRUZ; CARLLINNI COLOMBO, MELISA; SEMELAK, JONATHAN A.; SCOCOZZA, MAGALÍ F.; BOUBETA, FERNANDO M.; MURGIDA, DANIEL H.; ESTRIN, DARÍO A.; BARI, SARA E.

Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species

INORGANIC CHEMISTRY; Año: 2023

BENCHOAM, DAYANA; CUEVASANTA, ERNESTO; SEMELAK, JONATHAN A.; MASTROGIOVANNI, MAURICIO; ESTRIN, DARÍO A.; MÖLLER, MATÍAS N.; ALVAREZ, BEATRIZ

Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis method

FREE RADICAL BIOLOGY AND MEDICINE; Año: 2023 vol. 207 p. 63 - 71

CÓRDOVA, JONATHAN ALEXIS; PALERMO, JUAN CRUZ; ESTRIN, DARÍO A.; BARI, SARA E.; CAPECE, LUCIANA

Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2023 vol. 247

CUEVASANTA, ERNESTO; BENCHOAM, DAYANA; SEMELAK, JONATHAN A.; MÖLLER, MATÍAS N.; ZEIDA, ARI; TRUJILLO, MADIA; ALVAREZ, BEATRIZ; ESTRIN, DARÍO A.

Possible molecular basis of the biochemical effects of cysteine-derived persulfides

Frontiers in Molecular Biosciences; Lugar: Lausanne; Año: 2022 vol. 9

SEVALKAR, RITESH R.; GLASGOW, JOEL N.; PETTINATI, MARTÍN; MARTI, MARCELO A.; REDDY, VINEEL P.; BASU, SWATI; ALIPOUR, ELMIRA; KIM-SHAPIRO, DANIEL B.; ESTRIN, DARIO A.; LANCASTER, JACK R.; STEYN, ADRIE J.C.

Mycobacterium tuberculosis DosS binds H2S through its Fe3+ heme iron to regulate the DosR dormancy regulon

Redox Biology; Año: 2022 vol. 52

MIRÓN, GONZALO DÍAZ; ESTRIN, DARÍO A.; BARI, SARA ELIZABETH; GONZÁLEZ LEBRERO, MARIANO CAMILO

TD-DFT modeling of electronic spectra of biliverdins in different environments

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2022

TOSSOUNIAN, MARIA-ARMINEH; BACZYNSKA, MARIA; DALTON, WILLIAM; NEWELL, CHARLIE; MA, YILIN; DAS, SAYONI; SEMELAK, JONATHAN ALEXIS; ESTRIN, DARIO ARIEL; FILONENKO, VALERIY; TRUJILLO, MADIA; PEAK-CHEW, SEW YEU; SKEHEL, MARK; FRATERNALI, FRANCA; ORENGO, CHRISTINE; GOUT, IVAN

Profiling the Site of Protein CoAlation and Coenzyme A Stabilization Interactions

Antioxidants; Año: 2022 vol. 11

ADLER, NATALIA S; CABABIE, LEILA A; SARTO, CAROLINA; CAVASOTTO, CLAUDIO N; GEBHARD, LEOPOLDO G; ESTRIN, DARÍO A; GAMARNIK, ANDREA V; ARRAR, MEHRNOOSH; KAUFMAN, SERGIO B

Insights into the product release mechanism of dengue virus NS3 helicase

NUCLEIC ACIDS RESEARCH; Año: 2022 vol. 50 p. 6968 - 6979

PALERMO, JUAN CRUZ; CÓRDOVA, JONATHAN A; SEMELAK, JONATHAN A; CAPECE, LUCIANA; BARI, SARA E; ESTRIN, DARÍO A

Computational evaluation of relevant species in inorganic sulfur biochemistry

Electronic Structure; Año: 2022 vol. 4

JULIÓ PLANA, LAIA; MARTINEZ GRUNDMAN, JAIME E.; ESTRIN, DARÍO A.; LECOMTE, JULIETTE T.J.; CAPECE, LUCIANA

Distal lysine (de)coordination in the algal hemoglobin THB1: A combined computer simulation and experimental study

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2021 vol. 220

ALONSO DE ARMIÑO, DIEGO J.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.

Chapter 3: Computational Vibrational Spectroscopy: A Contemporary Perspective

RSC Theoretical and Computational Chemistry Series; Año: 2021 vol. 2021 p. 69 - 124

MARTINEZ GRUNDMAN, JAIME E.; JULIÓ PLANA, LAIA; SCHLESSMAN, JAMIE L.; CAPECE, LUCIANA; ESTRIN, DARÍO A.; LECOMTE, JULIETTE T.J.

Control of distal lysine coordination in a monomeric hemoglobin: A role for heme peripheral interactions

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2021 vol. 219

DIZ, VIRGINIA; BIEZA, SILVINA A.; OVIEDO ROUCO, SANTIAGO; ESTRIN, DARÍO A.; MURGIDA, DANIEL H.; BARI, SARA E.

Reactivity of inorganic sulfide species towards a pentacoordinated heme model system

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2021 vol. 220

FOGLIA, NICOLÁS O.; GONZÁLEZ LEBRERO, MARIANO C.; BIEKOFSKY, RODOLFO R.; ESTRIN, DARÍO A.

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Columbus; Año: 2020 vol. 16 p. 1618 - 1629

DOMINGOS, RENATO M.; TEIXEIRA, RAPHAEL D.; ZEIDA, ARI; AGUDELO, WILLIAM A.; ALEGRIA, THIAGO G. P.; DA SILVA NETO, JOSÉ F.; VIEIRA, PLÍNIO S.; MURAKAMI, MARIO T.; FARAH, CHUCK S.; ESTRIN, DARIO A.; NETTO, LUIS E. S.

Substrate and Product-Assisted Catalysis: Molecular Aspects behind Structural Switches along Organic Hydroperoxide Resistance Protein Catalytic Cycle

ACS Catalysis; Lugar: columbus; Año: 2020 vol. 10 p. 6587 - 6602

ESTRÍN, DARÍO A.; LUQUE, F. JAVIER; ILANGOVAN, GOVINDASAMY; ZWEIER, JAY L.

Dioxygen binding and sensing proteins

ANTIOXIDANTS & REDOX SIGNALING; Año: 2020 vol. 32 p. 1151 - 1154

BENCHOAM, DAYANA; SEMELAK, JONATHAN A.; CUEVASANTA, ERNESTO; MASTROGIOVANNI, MAURICIO; GRASSANO, JUAN S.; FERRER-SUETA, GERARDO; ZEIDA, ARI; TRUJILLO, MADIA; MÖLLER, MATÍAS N.; ESTRIN, DARÍO A.; ALVAREZ, BEATRIZ

Acidity and nucleophilic reactivity of glutathione persulfide

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2020 vol. 295 p. 15466 - 15481

FAGO, ANGELA; NATARAJAN, CHANDRASEKHAR; PETTINATI, MARTÍN; HOFFMANN, FEDERICO G.; WANG, TOBIAS; WEBER, X ROY E.; DRUSIN, X SALVADOR I.; ISSOGLIO, X FEDERICO; MARTÍ, MARCELO A.; ESTRIN, DARÍO; STORZ, X JAY F.

Structure and function of crocodilian hemoglobins and allosteric regulation by chloride, ATP, and CO2

AMERICAN JOURNAL OF PHYSIOLOGY-REGULATORY, INTEGRATIVE AND COMPARATIVE PHYSIOLOGY; Año: 2020 vol. 318 p. 657 - 667

PEDRON, F.N.; ISSOGLIO, F.; ESTRIN, D.A.; SCHERLIS, D.A.

Electron transfer pathways from quantum dynamics simulations

The Journal of chemical physics; Año: 2020 vol. 153

SARTO, CAROLINA; KAUFMAN, SERGIO B.; ESTRIN, DARIO A.; ARRAR, MEHRNOOSH

Nucleotide-dependent dynamics of the Dengue NS3 helicase

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Año: 2020 vol. 1868

SEMELAK, J.A.; BATTISTINI, F.; RADI, R.; TRUJILLO, M.; ZEIDA, A.; ESTRIN, D.A.

Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2020 vol. 60 p. 843 - 853

GIORDANO, DANIELA; BOUBETA, FERNANDO MARTÍN; DI PRISCO, GUIDO; ESTRIN, DARIO A.; SMULEVICH, GIULIETTA; VIAPPIANI, CRISTIANO; VERDE, CINZIA

Conformational Flexibility Drives Cold Adaptation in Pseudoalteromonas haloplanktis TAC125 Globins

ANTIOXIDANTS & REDOX SIGNALING; Año: 2020 vol. 32 p. 396 - 411

BOUBETA, FERNANDO MARTÍN; BIEZA, SILVINA ANDREA; BRINGAS, MAURO; PALERMO, JUAN CRUZ; BOECHI, LEONARDO; ESTRIN, DARÍO ARIEL; BARI, SARA ELIZABETH

Hemeproteins as Targets for Sulfide Species

ANTIOXIDANTS & REDOX SIGNALING; Año: 2020 vol. 32 p. 247 - 257

FABIAN, LUCAS; TAVERNA PORRO, MARISA; GÓMEZ, NATALIA; SALVATORI, MELINA; TURK, GABRIELA; ESTRIN, DARÍO; MOGLIONI, ALBERTINA

Design, synthesis and biological evaluation of quinoxaline compounds as anti-HIV agents targeting reverse transcriptase enzyme

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Año: 2020 vol. 188

CAMPOLO, NICOLÁS; ISSOGLIO, FEDERICO M.; ESTRIN, DARÍO A.; BARTESAGHI, SILVINA; RADI, RAFAEL

3-Nitrotyrosine and related derivatives in proteins: precursors, radical intermediates and impact in function

ESSAYS IN BIOCHEMISTRY; Año: 2020 vol. 64 p. 111 - 133

FOGLIA, NICOLÁS O.; BARI, SARA E.; ESTRIN, DARÍO A.

In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins

INORGANIC CHEMISTRY; Año: 2020 vol. 59 p. 3631 - 3641

ALVAREZ, LAUTARO D.; PECCI, ADALI; ESTRIN, DARIO A.

In Search of GABAA Receptor's Neurosteroid Binding Sites

JOURNAL OF MEDICINAL CHEMISTRY; Lugar: Columbus; Año: 2019

BOUBETA, FERNANDO MARTÍN; CONTESTÍN GARCÍA, ROCÍO MARÍA; LORENZO, EZEQUIEL NORBERTO; BOECHI, LEONARDO; ESTRIN, DARIO; SUED, MARIELA; ARRAR, MEHRNOOSH

Lessons learned about steered molecular dynamics simulations and free energy calculations

CHEMICAL BIOLOGY & DRUG DESIGN; Año: 2019

JULIÓ PLANA, LAIA; NADRA, ALEJANDRO D.; ESTRIN, DARIO A.; LUQUE, F. JAVIER; CAPECE, LUCIANA

Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2019 vol. 59 p. 441 - 452

ZEIDA, ARI; TRUJILLO, MADIA; FERRER-SUETA, GERARDO; DENICOLA, ANA; ESTRIN, DARÍO A.; RADI, RAFAEL

Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

CHEMICAL REVIEWS.; Año: 2019 vol. 119 p. 10829 - 10855

BRINGAS, MAURO; LOMBARDI, LEANDRO E.; LUQUE, F. JAVIER; ESTRIN, DARÍO A.; CAPECE, LUCIANA

Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

Chemphyschem; Año: 2019 vol. 20 p. 2451 - 2460

CANESSA FORTUNA, AGUSTINA; ZERBETTO DE PALMA, GERARDO; ALIPERTI CAR, LUCIO; ARMENTIA, LUCIANO; VITALI, VICTORIA; ZEIDA, ARI; ESTRIN, DARÍO A.; ALLEVA, KARINA

Gating in plant plasma membrane aquaporins: the involvement of leucine in the formation of a pore constriction in the closed state

FEBS JOURNAL; Año: 2019 vol. 286 p. 3473 - 3487

FABIAN, L.; MARTINI, M. FLORENCIA; SARDUY, EMIR SALAS; ESTRIN, DARÍO A.; MOGLIONI, ALBERTINA G.

Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain

BIORGANIC AND MEDICINAL CHEMISTRY LETTERS; Año: 2019 vol. 29 p. 2197 - 2202

PEDRON, FEDERICO N.; BARTESAGHI, SILVINA; ESTRIN, DARÍO A.; RADI, RAFAEL; ZEIDA, ARI

A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen

FREE RADICAL RESEARCH; Año: 2019 vol. 53 p. 18 - 25

JORGE, S.E.; BRINGAS, M.; PETRUK, A.A.; ARRAR, M.; MARTI, M.A.; SKAF, M.S.; COSTA, F.F.; CAPECE, L.; SONATI, M.F.; ESTRIN, D.

Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Año: 2018 vol. 637 p. 73 - 78

BOUBETA, FERNANDO M.; BIEZA, SILVINA A.; BRINGAS, MAURO; ESTRIN, DARÍO A.; BOECHI, LEONARDO; BARI, SARA E.

Mechanism of Sulfide Binding by Ferric Hemeproteins

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2018 vol. 57 p. 7591 - 7600

MARCOLONGO, JUAN P.; ZEIDA, ARI; SEMELAK, JONATHAN A.; FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Frontiers in Chemistry; Lugar: Lausanne; Año: 2018 vol. 6

MORZAN, URIEL N.; ALONSO DE ARMIÑO, DIEGO J.; FOGLIA, NICOLÁS O.; RAMÍREZ, FRANCISCO; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.

Spectroscopy in Complex Environments from QM–MM Simulations

CHEMICAL REVIEWS.; Lugar: Columbus; Año: 2018 vol. 118 p. 4071 - 4113

BOUBETA, FERNANDO M.; BOECHI, LEONARDO; ESTRIN, DARIO; PATRIZI, BARBARA; DI DONATO, MARIANGELA; IAGATTI, ALESSANDRO; GIORDANO, DANIELA; VERDE, CINZIA; BRUNO, STEFANO; ABBRUZZETTI, STEFANIA; VIAPPIANI, CRISTIANO

Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2018 vol. 122 p. 11649 - 11661

BRINGAS, MAURO; PETRUK, ARIEL A.; ESTRIN, DARÍO A.; CAPECE, LUCIANA; MARTÍ, MARCELO A.

Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations

Scientific Reports; Lugar: Londres; Año: 2017 vol. 7 p. 10926 - 10926

FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; SCHERLIS, DAMIAN A.; LEBRERO, MARIANO C. GONZALEZ

Role of core electrons in quantum dynamics using TDDFT

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2017 vol. 13 p. 77 - 85

TABOADA, CARLOS; BRUNETTI, ANDRÉS E.; PEDRON, FEDERICO N.; NETO, FAUSTO CARNEVALE; ESTRIN, DARÍO A.; BARI, SARA E.; CHEMESE, LUCÍA B.; LOPES, NORBERTO PEPORINE; LAGORIO, MARÍA G.; FAIVOVICH, JULIÁN

Naturally occurring fluorescence in frogs

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2017 vol. 114 p. 3672 - 3677

HUGO, MARTÍN; MARTÍNEZ, ALEJANDRA; TRUJILLO, MADIA; ESTRADA, DAMIÁN; MASTROGIOVANNI, MAURICIO; LINARES, EDLAINE; AUGUSTO, OHARA; ISSOGLIO, FEDERICO; ZEIDA, ARI; ESTRÍN, DARÍO A.; HEIJNEN, HARRY F. G.; PIACENZA, LUCÍA; RADI, RAFAEL

Kinetics, subcellular localization, and contribution to parasite virulence of a Trypanosoma cruzi hybrid type A heme peroxidase (TcAPx-CcP)

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2017 vol. 114 p. 1326 - 1335

BARTESAGHI, SILVINA; HERRERA, DANIEL; MARTINEZ, DÉBORA M.; PETRUK, ARIEL; DEMICHELI, VERÓNICA; TRUJILLO, MADIA; MARTÍ, MARCELO A.; ESTRÍN, DARÍO A.; RADI, RAFAEL

Tyrosine oxidation and nitration in transmembrane peptides is connected to lipid peroxidation

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Año: 2017 vol. 622 p. 9 - 25

J.P. BUSTAMANTE; L. RADUSKY; L. BOECHI; D.A. ESTRIN; A. TEN HAVE; M.A.MARTI

Evolutionary and Functional Relationships in the Truncated Hemoglobin Family

PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2016 vol. 12

A. PESCE; J.P. BUSTAMANTE; A. BIDON-CHANAL; L. BOECHI; D.A. ESTRIN; F.J. LUQUE; A. SEBILO; M. GUERTIN; M. BOLOGNESI; P. ASCENZI; M. NARDINI

The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity

FEBS JOURNAL; Lugar: Londres; Año: 2016 vol. 283 p. 305 - 322

M. BRINGAS; J. SEMELAK; A. ZEIDA; D.A. ESTRIN

Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution

JOURNAL OF INORGANIC BIOCHEMISTRY; Lugar: Amsterdam; Año: 2016

L. ALVAREZ; A. LEWIS BALLESTER; A. ROITBERG; D.A. ESTRIN; S.R. YEH; M.A. MARTI; L. CAPECE

Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications

BIOCHEMISTRY; Lugar: Washington; Año: 2016 vol. 55 p. 2785 - 2793

V. DEMICHELI; D.M. MORENO; G.E. JARA; A. LIMA; S. CARBALLAL; N. RIOS; C. BATTHYANY; G. FERRER-SUETA; C. QUIJANO; D.A. ESTRIN; M.A. MARTI; R. RADI

Mechanism of the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34

BIOCHEMISTRY; Lugar: Washington; Año: 2016 vol. 55 p. 3403 - 3417

C.L. RAMIREZ; A. PETRUK; M. BRINGAS; D.A. ESTRIN; A.E. ROITBERG; M.A. MARTI; L. CAPECE

Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2016 vol. 12 p. 3390 - 3397

J.P. BUSTAMANTE; M.E. SZRETTER; M. SUED; M.A. MARTI; D.A. ESTRIN; L. BOECHI

A quantitative model for oxygen uptake and release in a family of hemeproteins

BIOINFORMATICS (OXFORD, ENGLAND); Lugar: Oxford; Año: 2016 vol. 32 p. 1805 - 1813

J. RINALDI; M. ARRAR; G. SYCZ; M.L. CERRUTTI; P.M. BERGUER; G. PARIS; D.A. ESTRIN; M.A. MARTI; S. KLINKE; F.A. GOLDBAUM

Structural Insights into the HWE Histidine Kinase Family: The Brucella Blue Light-Activated Histidine Kinase Domain

JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 2016 vol. 428 p. 1165 - 1179

M. CATERINO; A.A. PETRUK; A. VERGARA; G. FERRARO; D. MARASCO; F. DOCTOROVICH; D.A. ESTRIN; A. MERLINO

Mapping the protein-binding sites for iridium(III)-based CO-releasing molecules

DALTON TRANSACTIONS; Lugar: CAMBRIDGE; Año: 2016 vol. 45 p. 12206 - 12214

BOUBETA, FERNANDO M.; BARI, SARA E.; ESTRIN, DARIO A.; BOECHI, LEONARDO

Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2016 vol. 120 p. 9642 - 9653

SAMIEE, FERESHTEH; PEDRON, FEDERICO N.; ESTRIN, DARIO A.; TREVANI, LILIANA

Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2016 vol. 120 p. 10547 - 10552

ISSOGLIO, FEDERICO M.; CAMPOLO, NICOLAS; ZEIDA, ARI; GRUNE, TILMAN; RADI, RAFAEL; ESTRIN, DARIO A.; BARTESAGHI, SILVINA

Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations

BIOCHEMISTRY; Año: 2016 vol. 55 p. 5907 - 5916

REYES, ANÍBAL M.; VAZQUEZ, DIEGO S.; ZEIDA, ARI; HUGO, MARTÍN; PIÑEYRO, M. DOLORES; DE ARMAS, MARÍA INÉS; ESTRIN, DARÍO; RADI, RAFAEL; SANTOS, JAVIER; TRUJILLO, MADIA

PrxQ B from Mycobacterium tuberculosis is a monomeric, thioredoxin-dependent and highly efficient fatty acid hydroperoxide reductase

FREE RADICAL BIOLOGY AND MEDICINE; Año: 2016 vol. 101 p. 249 - 260

ROMERO, JUAN M.; TRUJILLO, MADIA; ESTRIN, DARÍO A.; RABINOVICH, GABRIEL A.; DI LELLA, SANTIAGO

Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure

GLYCOBIOLOGY; Año: 2016 vol. 26 p. 1317 - 1327

L.D. ALVAREZ; D.A. ESTRIN

Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABAA receptor

JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 2015 vol. 154 p. 159 - 167

E. CUEVASANTA; A. ZEIDA; S. CARBALLAL; R. WEDMANN; U.N. MORZAN; M. TRUJILLO; R. RADI; D.A. ESTRIN; M.R. FILIPOVIC; B. ALVAREZ

Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite

FREE RADICAL BIOLOGY AND MEDICINE; Lugar: Amsterdam; Año: 2015 vol. 80 p. 93 - 100

S.A. BIEZA; F. BOUBETA; A. FEIS; G. SMULEVICH; D.A. ESTRIN; L. BOECHI; S.E. BARI

Reactivity of Inorganic Sulfide Species toward a Heme Protein Model

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2015 vol. 54 p. 527 - 533

A. ZEIDA; A.M. REYES; P. LICHTIG; M. HUGO; D.S. VAZQUEZ; J. SANTOS; F.L. GONZALEZ FLECHA; R. RADI; D.A. ESTRIN; M. TRUJILLO

Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosi

BIOCHEMISTRY; Lugar: Washington; Año: 2015 vol. 54 p. 7237 - 7247

I. BORON; L. CAPECE; F. PENNACHIETTI; D. WETZLER; S. BRUNO; S. ABBRUZZETTI; L. CHISARI; F.J. LUQUE; C. VIAPPIANI; M.A. MARTI; D.A. ESTRIN; A. NADRA

Engineered chimeras reveal the structural basis of hexacoordination in globins: A case study of neuroglobin and myoglobin

BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS; Lugar: Amsterdam; Año: 2015 vol. 1850 p. 169 - 177

D. GIORDANO; A. PESCE; L. BOECHI; J.P. BUSTAMANTE; E. CALDELLI; B.D. HOWES; A. RICCIO; G. DI PRISCO; M. NARDINI; D.A. ESTRIN; G. SMULEVICH; M. BOLOGNESI; C. VERDE

Structural flexibility of the heme cavity in the cold-adapted truncated hemoglobin from the Antarctic marine bacterium Pseudoalteromonas haloplanktis TAC125

FEBS JOURNAL; Lugar: Londres; Año: 2015 vol. 282 p. 2948 - 2965

L.D. ALVAREZ; M.V. DANSEY; D.Y. GRINMAN; D. NAVALESI; G.A. SAMAJA; M.C. DEL FUEYO; N. BASTIAENSEN; R. HOUTMAN; D.A. ESTRIN; A. VELEIRO; A. PECCI; G. BURTON

Destabilization of the torsioned conformation of a ligand side chain inverts the LXRβ activity

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS; Lugar: Amsterdam; Año: 2015 vol. 1851 p. 1577 - 1586

ARCON, J.P.; ROSI, P.; PETRUK, A.A.; M. A. MARTI; ESTRIN, D.A

Molecular mechanism of myoglobin autoxidation: Insights from computer simulations

JOURNAL OF PHYSICAL CHEMISTRY B; Lugar: Columbus; Año: 2015 vol. 119 p. 1802 - 1813

BOECHI, LEONARDO; BORON, IGNACIO; BUSTAMANTE, JUAN PABLO; DAVIDGE, KELLY S.; SINGH, SANDIP; BOWMAN, LESLEY A.H.; TINAJERO-TREJO, MARIANA; CARBALLAL, SEBASTIÁN; RADI, RAFAEL; POOLE, ROBERT K.; DIKSHIT, KANAK; ESTRIN, DARIO A.; MARTI, MARCELO A.

Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules

F1000Research; Año: 2015 vol. 4

F.P. NICOLETTI; J.P. BUSTAMANTE; E. DROGHETTI; B.D. HOWES; M. FITTIPALDI; A. BONAMORE; P. BAIOCCO; A. FEIS; A. BOFFI; D.A. ESTRIN; G. SMULEVICH

Interplay of the H-bond donor-acceptor role of the distal residues in hydroxyl ligand stabilization of Thermobifida fusca truncated hemoglobin

BIOCHEMISTRY; Lugar: Washington; Año: 2014 vol. 53 p. 8021 - 8030

J.P. BUSTAMANTE; S. ABBRUZZETTI; A. MARCELLI; D.F. GAUTO; L. BOECHI; A. BONAMORE; A. BOFFI; S. BRUNO; A. FEIS; P. FOGGI; C. VIAPPIANI; D.A. ESTRIN

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins

JOURNAL OF PHYSICAL CHEMISTRY B; Lugar: Columbus; Año: 2014 vol. 118 p. 1234 - 1245

ZEIDA, A.; GUARDIA, C.M.A.; LICHTIG, P.; PERISSINOTTI, L.L.; DEFELIPE, L.; TURJANSKI, A.; RADI, R.; TRUJILLO, M.; ESTRIN, D.A

Thiol redox biochemistry: insights from computer simulations

Biophysical Reviews; Lugar: new york; Año: 2014 vol. 6 p. 27 - 46

CAPDEVILA, D.; ALVAREZ PAGGI, D.; CASTRO, M.A.; TORTORA, V.; DEMICHELI, V.; ESTRIN, D.A.; RADI, R.; MURGIDA, D.H.

Coupling of tyrosine deprotonation and axial ligand exchange in nitrocytochrome c,

CHEMICAL COMMUNICATIONS; Lugar: Cambridge; Año: 2014 vol. 50 p. 2592 - 2594

ZEIDA, A.; REYES, A.M.; M. C. GONZALEZ LEBRERO; RADI, R.; TRUJILLO, M.; D. A. ESTRIN

The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step

CHEMICAL COMMUNICATIONS; Lugar: Cambridge; Año: 2014 vol. 50 p. 10070 - 10073

S. SINGH; THAKUR, N.; A. OLIVEIRA; PETRUK, A.A.; HADE, M.D.; SETHI, D.; A. BIDON CHANAL; M. A. MARTI; DATTA, H.; PARKESH, R.; ESTRIN, D.A.; LUQUE, F.J.; DIKSHIT, K.L.

Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2014 vol. 289 p. 21573 - 21583

C.M.A. GUARDIA; CARAMELO, J.J.; TRUJILLO, M.; MENDEZ HUERGO, S.; RADI, R.; D. A. ESTRIN; G.A. RABINOVICH

Structural basis of redox-dependent modulation of galectin-1 dynamics and function

GLYCOBIOLOGY; Año: 2014 vol. 24 p. 428 - 441

PETRUK, A.A.; A. VERGARA; D. MARASCO; D. BIKIEL; F. DOCTOROVICH; D.A. ESTRIN; A. MERLINO

Interaction between proteins and Ir based CO releasing molecules: Mechanism of adduct formation and CO release

INORGANIC CHEMISTRY; Lugar: Washington; Año: 2014 vol. 53 p. 10456 - 10462

J.P. BUSTAMANTE; A. BONAMORE; A.D. NADRA; SCIAMANNA, N.; BOFFI, A.; D. A. ESTRIN; L. BOECHI

Molecular basis of the thermal stability in truncated (2/2) hemoglobins

BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS; Lugar: Amsterdam; Año: 2014 vol. 1840 p. 2281 - 2288

PETRUK, A.A.; VERGARA, A.; ESTRIN, D.A.; MERLINO, A.

Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study

FEBS LETTERS; Lugar: Amsterdam; Año: 2013 vol. 587 p. 2393 - 2398

NICOLETTI, F.P.; DROGHETTI, E.; HOWES, B.; J.P. BUSTAMANTE; BONAMORE, A.; SCIAMANNA, N.; ESTRIN, D.A.; FEIS, A.; BOFFI, A.; G. SMULEVICH

H-bonding networks of the distal residues and water molecules in the active site of Thermobifida fusca hemoglobin

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Lugar: Amsterdam; Año: 2013 vol. 1834 p. 1901 - 1909

L. BOECHI; M. ARRAR; M.A. MARTI; J.S. OLSON; A.E. ROITBERG; D.A. ESTRIN

Hydrophobic Effect Drives Oxygen Uptake in Myoglobin via Histidine E7

JOURNAL OF BIOLOGICAL CHEMISTRY; Lugar: Bethesda, Maryland; Año: 2013 vol. 288 p. 6754 - 6762

D. FERREYRO; L. BOECHI; D.A. ESTRIN; M.A. MARTI

The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin

JOURNAL OF INORGANIC BIOCHEMISTRY; Lugar: Amsterdam; Año: 2013 vol. 119 p. 75 - 84

K. RUDZKA; D.M. MORENO; B. EIPPER; R. MAINS; D.A. ESTRIN; L.M. AMZEL

coordination of peroxide to the CuM center of peptidylglycine hydroxilating monooxigenase (PHM): a structural and computational study

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Lugar: Berlin; Año: 2013 vol. 18 p. 223 - 232

L. ROBALDO; R. PONTIGGIA; S. DI LELLA; D.A. ESTRIN; J.W. ENGELS; A.M. IRIBARREN; J.M. MONTSERRAT

Conformational States of 2′‑C‑Methylpyrimidine Nucleosides in Single and Double Nucleic Acid Stranded Structures

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2013 vol. 117 p. 57 - 69

MORZAN, U.; CAPECE, L.; MARTI, M.A.; ESTRIN, D.A.

Quaternary structure effects on the hexacoordination equilibrium in rice hemoglobin rHb1: Insights from molecular dynamics simulations

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2013 vol. 81 p. 863 - 873

CAPECE, L.; BOECHI, L.; PERISSINOTTI, L.; ARROYO MAÑEZ, P.; BIKIEL, D.E.; SMULEVICH, G.; MARTI, M.A.; ESTRIN, D.A.

Small ligand-globin interactions: Reviewing lessons derived from computer simulation

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Lugar: Amsterdam; Año: 2013 vol. 1834 p. 1722 - 1738

L. ROBALDO; R. PONTIGGIA; S. DI LELLA; D.A. ESTRIN; J.W. ENGELS; A.M. IRIBARREN; J.M. MONTSERRAT

Conformational States of 2′‑C‑Methylpyrimidine Nucleosides in Single and Double Nucleic Acid Stranded Structures

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 vol. 117 p. 57 - 69

D. FERREYRO; L. BOECHI; D.A. ESTRIN; M.A. MARTI

The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin

JOURNAL OF INORGANIC BIOCHEMISTRY; Lugar: Amsterdam; Año: 2012 vol. 119 p. 75 - 84

A. MARCELLI; S. ABBRUZZETTI; J.P. BUSTAMANTE; A. FEIS; A. BONAMORE; A. BOFFI; C. GELLINI; P.R. SALVI; D.A. ESTRIN; S. BRUNO; C VIAPPIANI; P. FOGGI

Following ligand migration pathways from picoseconds to milliseconds in type II truncated hemoglobin from Thermobifida Fusca

PLOS ONE; Lugar: San Francisco; Año: 2012 vol. 7 p. 39884 - 39884

CAPECE, L.; A. LEWIS BALLESTER; S.R. YEH; D.A. ESTRIN; M.A. MARTI

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 vol. 116 p. 1401 - 1413

A. OLIVEIRA; S. SINGH; A. BIDON CHANAL; F. FORTI; M.A. MARTI; D.A. ESTRIN; K.L. DIKSHIT; F.J. LUQUE

Role of PheE15 gate in ligand entry and nitric oxide detoxification function of Mycobacterium tuberculosis truncated hemoglobin N

PLOS ONE; Lugar: San Francisco; Año: 2012 vol. 7 p. 1 - 10

D. GIORDANO; I. BORON; S. ABBRUZZETTI; W. VAN LEUVEN; F.P. NICOLETTI; F. FORTI; S. BRUNO; C. CHENG; L. MOENS; G. DI PRISCO; A. NADRA; D.A. ESTRIN; G. SMULEVICH; S. DEWILDE; C. VIAPPIANI; C. VERDE

Biophysical characterization of neuroglobin of the icefish, a natural knockout for hemoglobin and myoglobin. Comparison with human neuroglobin

PLOS ONE; Lugar: San Francisco; Año: 2012 vol. 7 p. 1 - 10

N. DI RUSSO; D.A. ESTRIN; M. MARTI; A.E. ROITBERG

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 vol. 8 p. 1 - 9

K. RUDZKA; D.M. MORENO; B. EIPPER; R. MAINS; D.A. ESTRIN; L.M. AMZEL

coordination of peroxide to the CuM center of peptidylglycine hydroxilating monooxigenase (PHM): a structural and computational study

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Lugar: Berlin; Año: 2012 vol. 119 p. 75 - 84

ZEIDA, A.; BABBUSH, R.; M. C. GONZALEZ LEBRERO; TRUJILLO, M.; RADI, R.; ESTRIN, D.A.

Molecular Basis of the Mechanism of Thiol Oxidation by Hydrogen Peroxide in Aqueous Solution: Challenging the SN2 Paradigm

CHEMICAL RESEARCH IN TOXICOLOGY (WASHINGTON); Lugar: Washington; Año: 2012 vol. 25 p. 741 - 746

PETRUK, A.A.; BARTESAGHI, S.; TRUJILLO, M.; D. A. ESTRIN; D.H. MURGIDA; KALYANARAMAN, B.; MARTI, M.A.; RADI, R.

Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: computer simulation studies in model tyrosine-cysteine peptides in solution

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Lugar: Amsterdam; Año: 2012 vol. 525 p. 82 - 91

L. ALVAREZ; ARROYO MAÑEZ, P.; D. A. ESTRIN; G. BURTON

The Caenorhabditis elegans DAF-12 nuclear receptor: Structure, dynamics, and interaction with ligands

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2012 vol. 80 p. 1798 - 1809

NICOLETTI, F.P.; DROGHETTI, E.; BOECHI, L.; BONAMORE, A.; SCIAMANNA, N.; D. A. ESTRIN; FEIS, A.; BOFFI, A.; SMULEVICH, G.

Fluoride as a Probe for H-Bonding Interactions in the Active Site of Heme Proteins: The Case of Thermobifida fusca Hemoglobin

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2011 vol. 123 p. 20970 - 20980

BORON, I.; RUSSO, R.; BOECHI, L.; CHENG, C.; DI PRISCO, G.G.; ESTRIN, D.A.; VERDE, C..; NADRA, A.D.

Structure and dynamics of Antarctic fish neuroglobin assessed by computer simulations

IUBMB LIFE; Año: 2011 vol. 66 p. 206 - 213

GAUTO, D.; DI LELLA, S.; D.A. ESTRIN; MONACO, H.; MARTI, M.A.

Structural basis for ligand recognition in a mushroom lectin: Solvent structure as specificity predictor

CARBOHYDRATE RESEARCH; Año: 2011 vol. 346 p. 939 - 948

KAZHDAN, D.; PERISSINOTTI, L.L.; WATANABE, B.; EBERLIN, M.N.; MILAGRE, H.; B.G. VAZ; ESTRIN, D.A.; DOCTOROVICH, F.

Coordinated nitroxyl anion is produced and released as nitrous oxide by the decomposition of iridium-coordinated nitrosothiols

INORGANICA CHIMICA ACTA; Año: 2011 vol. 366 p. 85 - 90

HOWES, B.; GIORDANO, D.; BOECHI, L.; RUSSO, R.; MUCCIACCIARO, S.; CIACCIO, C.; SINIBALDI, F.; FITTIPALDI, M.; MARTI, M.A.; ESTRIN, D.A.; DI PRISCO, G.; COLETTA, M.; VERDE, C.; SMULEVICH, G.

The Peculiar Heme Pocket of the 2/2 Hemoglobin of Cold Adapted Pseudoalteromonas haloplanktis TAC125

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2011 vol. 16 p. 299 - 311

CAPECE, L.; A. LEWIS BALLESTER; M.A. MARTI; ESTRIN, D.A.; S.R. YEH

Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase

BIOCHEMISTRY; Lugar: Washington; Año: 2011 vol. 50 p. 10910 - 10918

LANZAROTTI, E.; R.R. BIEKOFSKY; D.A. ESTRIN; M.A. MARTI; A.G. TURJANSKI

AromaticÀAromatic Interactions in Proteins: Beyond the Dimer

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2011 vol. 51 p. 1623 - 1633

MORENO D.M.; MARTI, M.A.; DE BIASE, P.; ESTRIN, D.A.; DE MICHELI, V.; RADI, R.; BOECHI, L.

Unraveling the molecular basis of human manganese superoxide dismutase inactivation promoted by tyrosine 34 nitration

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Año: 2011 vol. 507 p. 304 - 309

FORTI, F.; BOECHI, L.; BIKIEL, D.E.; M. A. MARTI; M. NARDINI; M. BOLOGNESI; C, VIAPPIANI; D.A. ESTRIN; F.J. LUQUE

Ligand Migration in Methanosarcina acetivorans Protoglobin: Effects of Ligand Binding and Dimeric Assembly

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2011 vol. 115 p. 13171 - 13180

IACARUSO, M.F.; GALLI, S.; MARTI, M.A.; VILLALTA, J.I.; ESTRIN, D.A.; JARES-ERIJMAN, E.A.; PIETRASANTA, L.I.

Structural Model for p75 NTR–TrkA Intracellular Domain Interaction: A Combined FRET and Bioinformatics Study

JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 2011 vol. 414 p. 681 - 698

DI LELLA, S.; SUNDBLAD, V.; CERLIANI, J.; GUARDIA, C.M.A.; ESTRIN, D.A.; VASTA, G. ; RABINOVICH, G.A.

When Galectins Recognize Glycans: From Biochemistry to Physiology and Back Again

BIOCHEMISTRY; Lugar: Washington; Año: 2011 vol. 50 p. 7842 - 7857

C. GUARDIA; D. GAUTO; S. DI LELLA; G.A. RABINOVICH; M.A. MARTI; D.A. ESTRIN

An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2011 vol. 59 p. 1918 - 1930

ARROYO MAÑEZ, P.; LU, C.; BOECHI, L.; MARTI, M.A.; SHEPHERD, M.; WILSON, J.L.; POOLE, R.K.; LUQUE, F.J.; YEH, S.R.; ESTRIN, D.A.

Role of the Distal Hydrogen-Bonding Network in Regulating Oxygen Affinity in the truncated hemoglobin III from Campylobacter jejuni

BIOCHEMISTRY; Año: 2011 vol. 50 p. 3946 - 3956

FORTI, F.; BOECHI, L.; ESTRIN, D.A.; MARTI, M.A.

Comparing and Combining Implicit ligand sampling with Multiple Steered Molecular Dynamics to study ligand migration processes in heme proteins

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2011 vol. 32 p. 2219 - 2231

BOECHI, L.; MARTI, M.A.; VERGARA, A.; SICA, F.; MAZZARELLA, L.; ESTRIN, D.A.; MERLINO, A.

Protonation of Histidine 55 affects the oxygen access to heme in the alpha chain of the hemoglobin from the Antarctic fish Trematomus bernacchii

IUBMB LIFE; Lugar: Malden; Año: 2011 vol. 63 p. 175 - 182

BIKIEL, D.E.; GONZALEZ SOLVEYRA, E.; DI SALVO, F.; MILAGRE, H.M.S.; EBERLIN, M.N.; CORREA, R.S.; ELLENA, J.; ESTRIN, D.A.; DOCTOROVICH, F.

Tetrachlorocarbonyliridates: water soluble carbon monoxide releasing molecules rate-modulated by the sixth ligand

INORGANIC CHEMISTRY; Año: 2011 vol. 50 p. 2334 - 2345

PESCE, A.; NARDINI, M.; DEWILDE, S.; CAPECE, L.; MARTI, M.A.; CONGIA, S.; SALTER, M.D.; BLOUIN, G.; ESTRIN, D.A.; ASCENZI, P.; MOENS, L.; BOLOGNESI, M.; OLSON, J.

Ligand migration in the apolar tunnel of cerebratulus lacteus mini-hemoglobin

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2011 vol. 286 p. 5347 - 5358

ARROYO MAÑEZ, P.; D. E. BIKIEL; BOECHI, L.; CAPECE, L.; DI LELLA, S.; ESTRIN, D.A.; MARTI, M.A.; MORENO D.M.; A.D. NADRA; PETRUK, A.A.

Protein dynamics and ligand migration interplay as studied by computer simulation

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Año: 2010 vol. 1814 p. 1054 - 1064

DROGHETTI, E.; NICOLETTI, F.P.; BONAMORE, A.; BOECHI, L.; ARROYO MAÑEZ, P.; ESTRIN, D.A.; BOFFI, A.; SMULEVICH, G.; FEIS, A.

Heme pocket structural properties of a bacterial truncated hemoglobin from Thermobifida fusca

BIOCHEMISTRY; Año: 2010 vol. 49 p. 10394 - 10402

D. E. BIKIEL; FORTI, F.; BOECHI, L.; M. NARDINI; F.J. LUQUE; M. A. MARTI; D.A. ESTRIN

Role of Heme Distortion on Oxygen Affinity in Heme Proteins: The Protoglobin Case

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Columbus, OH; Año: 2010 vol. 114 p. 8536 - 8543

A.C. SARAGUSTI; M.G. ORTEGA; J.L. CABRERA; D.A. ESTRIN; M.A. MARTI; G.A. CHIABRANDO

Inhibitory effect of quercetin on matrix metalloproteinase 9 activity. Molecular mechanism and structure-activity relationship of the flavonoid-enzyme interaction

EUROPEAN JOURNAL OF PHARMACOLOGY; Año: 2010 vol. 644 p. 138 - 145

L. CAPECE; A. LEWIS BALLESTER; D. BATABYAL; DI RUSSO; S.R. YEH; D.A. ESTRIN; M.A. MARTI

The First Step of the Dioxygenation Reaction Carried Out by Tryptophan Dioxygenase and Indoleamine 2,3-Dioxygenase as revealed by QM/MM Studies

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Lugar: New York; Año: 2010 vol. 15 p. 811 - 823

S. DI LELLA; MARTI, M.A.; CROCI, D.; GUARDIA, C.M.A.; DIAZ RICCI, J.J.; RABINOVICH, G.A.; CARAMELO, J.J.; ESTRIN, D.A.

Linking structure and thermal stability of the β-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria

BIOCHEMISTRY; Lugar: Columbus, OH; Año: 2010

RODRIGUEZ GRANILLO, A.; CRESPO, A.; ESTRIN, D.A.; WITTUNG-STAFSHEDE, P.

Copper Transfer Mechanism from the Human Chaperone Atox1 to a Metal-Binding Domain of Wilson Disease Protein

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Columbus, OH; Año: 2010 vol. 114 p. 3698 - 3706

DI LELLA, S.; MARTI, M.A.; CROCI, D.; GUARDIA, C.M.A.; DIAZ RICCI, J.C.; RABINOVICH, G.A.; CARAMELO, J. ; ESTRIN, D.A.

Linking structure and thermal stability of the β-galactoside-binding protein galectin-1 to ligand binding and dimerization equilibria

BIOCHEMISTRY; Año: 2010 vol. 49 p. 7652 - 7658

CAPECE, L.; ARRAR, M.; ROITBERG, A.E.; YEH, S.R.; MARTI, M.A.; ESTRIN, D.A.

Substrate Stereo-specificity in Tryptophan dioxygenase and Indoleamine 2,3- dioxygenase

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 vol. 78 p. 2961 - 2972

BOECHI, L.; ARROYO MAÑEZ, P.; LUQUE, F.J.; MARTI, M.A.; ESTRIN, D.A.

Unraveling the molecular basis for ligand binding in truncated hemoglobins: the trHbO B. subtilis case

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 vol. 68 p. 962 - 970

D.F. GAUTO; S. DI LELLA; C. GUARDIA; D.A. ESTRIN; M.A. MARTI

carbohydrate-binding proteins: dissecting ligand structures through solvent environment occupancy

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 vol. 113 p. 8717 - 8724

DE BIASE, P.; ALVAREZ PAGGI, D.; DOCTOROVICH, F.; HILDEBRANDT, P.; ESTRIN, D.A.; MURGIDA, D.H.; MARTI, M.A.

Molecular Basis for the Electric Field Modulation of Cytochrome c Structure and Function

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus; Año: 2009 vol. 131 p. 16248 - 16256

LEWIS-BALLESTER, A.; BATABYAL, D.; EGAWA, T.; LU, C.; LIN, Y.; MARTI, M.A.; CAPECE, L.; ESTRIN, D.A.; YEH, S.R.

Evidence for a ferryl intermediate in a heme-based dioxygenase

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2009 vol. 106 p. 17371 - 17376

L. CAPECE; M.A. MARTI; A. BIDON CHANAL; A. NADRA; F.J. LUQUE; D.A. ESTRIN

High pressure reveals structural determinants for globin hexacoordination: neuroglobin and myoglobin cases

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2009 vol. 75 p. 885 - 894

D. GIORDANO; L. BOECHI; A. VERGARA; M.A. MARTI; U. SUMUNI; D. DANTSKER; L. GRASSI; D.A. ESTRIN; J. FRIEDMAN; L. MAZZARELLA; G. DI PRISCO; C. VERDE

The hemoglobins of the sub-antartic fish Cottoperca gobio, a phyletically basal species. Oxygen binding equilibria, kinetics, and molecular dynamics

FEBS JOURNAL; Año: 2009 vol. 276 p. 2266 - 2277

M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG

molecular basis for the pH dependent structural transition of nitrophorin 4

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 vol. 113 p. 2135 - 2142

A. LAMA; S. PAWARTA; A. BIDON CHANAL; A. ANAND; J.L. GELPI; S. ARYA; M.A. MARTI; D.A. ESTRIN; F.J. LUQUE; K.L. DIKSHIT

Role of the pre-A motif in nitric oxide scavenging by truncated hemoglobin HbN of Mycobacterium Tuberculosis

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2009 vol. 284 p. 14457 - 14468

M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG

a molecular basis for the pH dependent structural transition of nitrophorin 4

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 vol. 113 p. 1192 - 1201

J. SWAILS; Y. MENG; F.A. WALKER; M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG

pH dependent mechanism of nitric oxide release in nitrophorins 2 and 4

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2009 vol. 113 p. 1192 - 1201

M.A. MARTI; M.C. GONZALEZ LEBRERO; A.E. ROITBERG; D.A. ESTRIN

Bond or Cage Effect: How Nitrophorins Transport and Release Nitric Oxide

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH; Año: 2008 vol. 130 p. 1611 - 1618

M.L. FERNANDEZ; D. A. ESTRIN; S.E. BARI

Theoretical insight into the hydroxylamine oxidoreductase mechanism

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2008 vol. 102 p. 1523 - 1530

L.L. PERISSINOTTI; M. A. MARTI; F. DOCTOROVICH; F.J. LUQUE; D.A. ESTRIN

A microscopic study of the deoxy-hemoglobin catalyzed generation of nitric oxide from nitrite anion

BIOCHEMISTRY; Año: 2008 vol. 47 p. 9793 - 9802

F. DI SALVO; D. A. ESTRIN; G. LEITUS; F. DOCTOROVICH

Synthesis, structure and reactivity of aliphatic primary nitrosamines stabilized by coordination to [IrCl5]2–

ORGANOMETALLICS; Lugar: Columbus, OH; Año: 2008 vol. 27 p. 1985 - 1995

L. CAPECE; D.A. ESTRIN; M.A. MARTI

Dynamical characterization of the heme NO oxygen binding (HNOX) domain. Insight into soluble guanylate cyclase allosteric transition

BIOCHEMISTRY; Año: 2008 vol. 47 p. 9416 - 9427

L. ALVAREZ; M.A. MARTI; A. VELEIRO; R.I. MISICO; D.A. ESTRIN; A. PECCI; G. BURTON

Hemisuccinate of 21-Hydroxy-6,19-Epoxyprogesterone: A Tissue-Specific Modulator of the Glucocorticoid Receptor

CHEMMEDCHEM; Año: 2008 vol. 3 p. 1869 - 1877

L.D. ALVAREZ; M.A. MARTI; A.S. VELEIRO; D.M. PRESMAN; D.A. ESTRIN; A. PECCI; G. BURTON

Exploring the Molecular Basis of Action of the Passive Antiglucocorticoid 21-Hydroxy-6,19-epoxyprogesterone

JOURNAL OF MEDICINAL CHEMISTRY; Lugar: Columbus, OH; Año: 2008 vol. 51 p. 1352 - 1360

C.M.A. GUARDIA; M.C. GONZALEZ LEBRERO; S.E. BARI; D.A. ESTRIN

QM-MM investigation of the reaction between nitroxyl and O2 in aqueous solution

CHEMICAL PHYSICS LETTERS; Año: 2008 vol. 463 p. 112 - 116

P.D. DANS; A. CRESPO; E.L. COITIÑO; D.A. ESTRIN

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Columbus, OH; Año: 2008 vol. 4 p. 740 - 750

M. A. MARTI; A. BIDON CHANAL; A. CRESPO; S. YEH; V. GUALLAR; F.J. LUQUE; D.A. ESTRIN

Mechanism of Product Release in NO Detoxification from Mycobacterium tuberculosis Truncated Hemoglobin N

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH; Año: 2008 vol. 130 p. 1688 - 1696

M. A. MARTI; L. CAPECE; A. BIDON CHANAL; A. CRESPO; V. GUALLAR; F.J. LUQUE; D.A. ESTRIN

Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation

METHODS IN ENZYMOLOGY.; Año: 2008 vol. 437 p. 477 - 498

L. BOECHI; M. MARTI; M. MILANI; M. BOLOGNESI; F. J. LUQUE; D.A. ESTRIN

Structural determinants of ligand migration in M. Tuberculosis trHbO

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2008 vol. 73 p. 372 - 379

L.L. PERISSINOTTI; G. LEITUS; L. SHIMON; D.A. ESTRIN; F. DOCTOROVICH

A Unique Family of Stable and Water-Soluble S-Nitrosothiol Complexes

INORGANIC CHEMISTRY; Lugar: Columbus, OH; Año: 2008 vol. 47 p. 4723 - 4733

D.E. BIKIEL; S.E. BARI; F. DOCTOROVICH; D.A. ESTRIN

DFT study on the reactivity of iron porphyrins tuned by ring substitution

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2008 vol. 102 p. 70 - 76

M.C. GONZALEZ LEBRERO; D.A. ESTRIN

QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Columbus, OH; Año: 2007 vol. 3 p. 1405 - 1411

A. BIDON-CHANAL; M. A. MARTI; D.A. ESTRIN; F.J. LUQUE

Dynamical Regulation of Ligand Migration by a Gate-Opening Molecular Switch in Truncated Hemoglobin-N from Mycobacterium tuberculosis

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH; Año: 2007 vol. 129 p. 6782 - 6788

P.M. DE BIASE; F. DOCTOROVICH; D.H. MURGIDA; D.A. ESTRIN

Electric field effects on the reactivity of heme model systems

CHEMICAL PHYSICS LETTERS; Año: 2007 vol. 434 p. 121 - 126

F. DI SALVO; N. ESCOLA; D.A. SCHERLIS; D.A. ESTRIN; C. BONDIA; D.H. MURGIDA; J.M. RAMALLO LOPEZ; F.G. REQUEJO; L. SHIMON; F. DOCTOROVICH

Electronic Perturbation in a Molecular Nanowire of [IrCl5(NO)]À Units

CHEMISTRY-A EUROPEAN JOURNAL; Lugar: Weinheim; Año: 2007 vol. 13 p. 8428 - 8433

G. SCIAINI; R. FERNANDEZ PRINI; D.A. ESTRIN; E. MARCECA

Short-range and long-range solvent effects on charge-transfer-to-solventtransitions of I- and K+ contact ion pair dissolved in supercriticalammonia

JOURNAL OF CHEMICAL PHYSICS; Lugar: Chicago; Año: 2007 vol. 126 p. 174505 - 174517

A.D. NADRA; M. A. MARTI; A. PESCE; M. BOLOGNESI; D.A. ESTRIN

Exploring the molecular basis of hemecoordination in human neuroglobin

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2007 vol. 71 p. 695 - 705

S. A. SUAREZ; M.A. MARTI; P. M. DE BIASE; D.A. ESTRIN; S. E. BARI; F. DOCTOROVICH

HNO trapping and assisted decomposition of nitroxyl donors by ferric hemes

POLYHEDRON; Año: 2007 vol. 26 p. 4673 - 4679

S. DI LELLA; M. A. MARTI; R.M.S. ALVAREZ; D.A. ESTRIN; J.C. DIAZ RICCI

Characterization of the Galectin-1 Carbohydrate Recognition Domain in Terms of SolventOccupancy

JOURNAL OF PHYSICAL CHEMISTRY B; Lugar: Columbus, OH; Año: 2007 vol. 111 p. 7360 - 7366

M.A. MARTI; L. CAPECE; D.E. BIKIEL; B. FALCONE; D.A. ESTRIN

Oxygen affinity controlled by dynamical distal conformations: the soybean leghemoglobin and the Paramecium Caudatum hemoglobin cases

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New Jersey; Año: 2007 vol. 67 p. 480 - 487

D. E. BIKIEL; L. BOECHI; L. CAPECE; A. CRESPO; S. DI LELLA; P. DE BIASE; M.A. MARTI; A. NADRA; L.L. PERISSINOTTI; D.A. SCHERLIS; D.A. ESTRIN

Modeling Heme Proteins Using Atomistic Simulations

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2006 vol. 8 p. 5611 - 5628

L.L. PERISSINOTTI; D.A. ESTRIN; G. LEITUS; F. DOCTOROVICH

A surprisingly stable coordinated nitrosothiol

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2006 vol. 128 p. 12512 - 12513

M.A. MARTI; A. CRESPO; D.E. BIKIEL; M. NARDINI; M. BOLOGNESI; D.A. ESTRIN

Two distinct distal sites modulate oxygen affinity in minihemoglobin of Cerebratulus Lacteus

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2006 vol. 62 p. 641 - 648

H. XIONG; A. CRESPO; M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG

Free energy calculationswith non-equilibrium methods: applications

THEORETICAL CHEMISTRY ACCOUNTS (PRINT); Año: 2006 vol. 106 p. 338 - 346

A. CRESPO; M.A. MARTI; A.E. ROITBERG; L.M. AMZEL; D.A. ESTRIN

The Catalytic Mechanism of Peptidylglycine a-Hydroxylating Monooxygenase Investigated by Computer Simulation

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2006 vol. 128 p. 12817 - 12828

M.A. MARTI; A. CRESPO; L. CAPECE; L. BOECHI; D.E. BIKIEL; D.A. SCHERLIS; D.A. ESTRIN

Dioxygen affinity in heme proteins investigated by computer simulation

JOURNAL OF INORGANIC BIOCHEMISTRY; Año: 2006 vol. 100 p. 761 - 770

H. XIONG; A. CRESPO; M.A. MARTI; D.A. ESTRIN; A.E. ROITBERG

Free energy calculationswith non-equilibrium methods: applications

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2006 vol. 106 p. 338 - 346

L. CAPECE; M.A. MARTI; A, CRESPO; F. DOCTOROVICH; D.A. ESTRIN

Heme Protein Oxygen Affinity Regulation Exerted by Proximal Effects

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2006 vol. 128 p. 12455 - 12461

A. BIDON CHANAL; M. MARTI; A. CRESPO; M. MILANI; M. OROZCO; M. BOLOGNESI; F.J. LUQUE; D.A. ESTRIN

Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated-hemoglobin-N

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2006 vol. 67 p. 457 - 464

M. A. MARTI; S.E. BARI; D. A. ESTRIN; F. DOCTOROVICH

Discrimination of Nitroxyl and Nitric Oxide by Water Soluble Mn(III) Porphyrins

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH, USA; Año: 2005 vol. 127 p. 4680 - 4684

A. CRESPO; M. A. MARTI; S.G. KALKO; A. MORREALE; M. OROZCO; J.L. GELPI; F. J. LUQUE; D. A. ESTRIN

Theoretical Study of the Truncated Hemoglobin HbN: Exploring the Molecular Basis of the NO Detoxification Mechanism

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH, USA; Año: 2005 vol. 127 p. 4433 - 4444

M.L. FERNANDEZ; M. A. MARTI; A. CRESPO; D. A. ESTRIN

Proximal effects in the modulation of NO synthase reactivity: a QM-MM study

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Lugar: Heidelberg; Año: 2005 vol. 6 p. 595 - 604

M. A. MARTI; L. CAPECE; A. CRESPO; F. DOCTOROVICH; D. A. ESTRIN

Nitric Oxide interaction with cytochrome c´and its relevance to guanylate cyclase: why does the iron histidine bond break?

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, USA; Año: 2005 vol. 127 p. 7721 - 7728

A. CRESPO; M. A. MARTI; D. A. ESTRIN; A. E. ROITBERG

Multiple-Steering QM-MM Calculation of the Free Energy Profile in Chorismate Mutase

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH, USA; Año: 2005 vol. 127 p. 6940 - 6941

D. E. BIKIEL; F. DI SALVO; M. C. GONZALEZ LEBRERO; F. DOCTOROVICH; D. A. ESTRIN

Solvation and Structure of LiAlH4 in Ethereal Solvents

INORGANIC CHEMISTRY; Lugar: Columbus, OH, USA; Año: 2005 vol. 44 p. 5286 - 5292

P.A. DE BIASE; A. G. TURJANSKI; D. A. ESTRIN; F. DOCTOROVICH

Mechanisms of NO release by N-Nitrosomelatonin: Nucleophilic Attack versus Reducing Pathways

JOURNAL OF ORGANIC CHEMISTRY; Lugar: Columbus, OH, USA; Año: 2005 vol. 70 p. 5790 - 5798

LAURA PERISSINOTTI,; A. G. TURJANSKI; D. A. ESTRIN; F. DOCTOROVICH

Transnitrosation of Nitrosothiols: characterization of an elusive intermediate

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Columbus, OH, USA; Año: 2005 vol. 127 p. 486 - 487

M. C. GONZALEZ LEBRERO; LAURA PERISSINOTTI,; D. A. ESTRIN

Solvent effects on peroxynitrite structure and properties from QM/MM simulations

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Columbus, USA; Año: 2005 vol. 109 p. 9598 - 9604

M. MARTÍ; A. CRESPO; S.E. BARI; F A DOCTOROVICH; D. A. ESTRIN

QM-MM Study of Nitrite Reduction of Pseudomonas Aeruginosa

JOURNAL OF PHYSICAL CHEMISTRY; Lugar: Columbus, USA; Año: 2004 vol. 108 p. 18073 - 18080

R. BIEKOFSKY; A.G. TURJANSKI; D. A. ESTRIN; J. FEENEY; A. PASTORE

Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins

BIOCHEMISTRY; Lugar: Columbus, USA; Año: 2004 vol. 43 p. 6554 - 6564

A. G. TURJANSKI; D. A. ESTRIN; R. E. ROSENSTEIN; J. E. MC CORNICK; S. R. MARTIN; A. PASTORE; R. BIEKOFSKY; V. MARTORANA

NMR and molecular dynamics studies of the interaction of melatonin with calmodulin

PROTEIN SCIENCE; Lugar: Bethesda, USA; Año: 2004 vol. 13 p. 2925 - 2938

A. CRESPO; D. SCHERLIS; M. MARTI; P. ORDEJON; A. ROITBERG; D.A. ESTRIN

A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

JOURNAL OF PHYSICAL CHEMISTRY; Lugar: Washington; Año: 2003 vol. 113 p. 13728 - 13736

S. BARI; M. MARTI; V. AMOREBIETA; D.A. ESTRIN; F. DOCTOROVICH

Fast Nitroxyl Trapping by Ferric Porphyrins

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2003 vol. 125 p. 15272 - 15273