INVESTIGADORES
VILA Jorge Alberto
artículos
VOROBJEV YN, VILA JA & SCHERAGA HA
Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa?s of proteins as a function of pH. Test on a large set of proteins
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2017
JORGE A. VILA; HAROLD A. SCHERAGA
Limiting Values of the one-bond C-H Spin-Spin Coupling Constants of the Imidazole Ring of Histidine at High-pH
JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdam; Año: 2017
VOROBJEV YN, VILA JA & SCHERAGA HA; VILA J.A.
Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa?s of proteins as a function of pH. Test on a large set of proteins
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2017
VOROBJEV Y.N.; SCHERAGA H.A.; VILA, J.A.
A comprehensive Analysis of the Computed Tautomer Fractions of the Imidazole Ring of Histidines in Loligo vulgaris
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2017
A. ARROYUELO, J.A. VILA AND A.O. MARTIN
Azahar: A PyMOL plugin for construction, visualization and analysis of glycan molecules
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN; Lugar: Berlin; Año: 2016
G.P. GARAY, O.A. MARTIN, H.A. SCHERAGA, J.A. VILA
Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes
PeerJ; Año: 2016
JORGE A. VILA; HAROLD A. SCHERAGA
Limiting Values of the one-bond C-H Spin-Spin Coupling Constants of the Imidazole Ring of Histidine at High-pH
JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdam; Año: 2016
A. ARROYUELO, J.A. VILA AND A.O. MARTIN; J.A. VILA
Azahar: A PyMOL plugin for construction, visualization and analysis of glycan molecules
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN; Lugar: Berlin; Año: 2016
G.P. GARAY, O.A. MARTIN, H.A. SCHERAGA, J.A. VILA
Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes
PeerJ; Año: 2016
R.D. PORASSO, N.M. ALE, F.C. ALOIA, D. MASONE, M.G. DEL POPOLO, A.B. ALTABEF, A. GOMEZ-ZAVAGLIA, S.B. DIAZ AND J.A. VILA
Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study
Royal Society of Chemistry Advances; Lugar: Cambridge CB4 0WR; Año: 2015 vol. 5 p. 43537 - 43546
R.D. PORASSO, N.M. ALE, F.C. ALOIA, D. MASONE, M.G. DEL POPOLO, A.B. ALTABEF, A. GOMEZ-ZAVAGLIA, S.B. DIAZ AND J.A. VILA
Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study
Royal Society of Chemistry Advances; Lugar: Cambridge CB4 0WR; Año: 2015 vol. 5 p. 43537 - 43546
K. BALER, O. A. MARTIN, M. A. CARIGNANO, G. A. AMEER, J. A VILA, AND I. SZLEIFER
Electrostatic Unfolding and Interactions of Albumin Driven by pH Changes: A Molecular Dynamics Study
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2014 vol. 118 p. 921 - 930
K KACHLISHVILI, GG MAISURADZE, OA MARTIN, A LIWO, JA VILA, HASCHERAGA
Accounting for a mirror-image conformation as a subtle effect in protein folding
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Lugar: Washington DC, USA; Año: 2014 vol. 111 p. 8458 - 8463
J.A. VILA, Y.A. ARNAUTOVA, O.A. MARTIN AND H.A. SCHERAGA
Are accurate computations of the 13C' shielding feasible at the DFT level of theory?
JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2014 vol. 35 p. 309 - 312
PABLO G. GARAY, OSVALDO A. MARTIN, HAROLD A. SCHERAGA AND JORGE A. VILA
Factors affecting the computation of the 13C shielding in disaccharides
JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2014 vol. 35 p. 1854 - 1864
O.A. MARTIN, Y.A. ARNAUTOVA, A.A. ICAZATTI, H.A. SCHERAGA AND J.A. VILA
Physics-based method to validate and repair flaws in proteins structures
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Lugar: Washington DC, USA; Año: 2013 vol. 110 p. 16826 - 16831
JA VILA, S-C SUE, JS FRASER, HA SCHERAGA AND HJ DYSON
CheShift-2 Resolves a Local Inconsistency Between Two X-ray Crystal Structures
JOURNAL OF BIOMOLECULAR NMR; Lugar: Berlin; Año: 2012 vol. 54 p. 193 - 198
MARTIN OA, VILA JA & SCHERAGA HA
CheShift-2: graphic validation of protein structures
BIOINFORMATICS (OXFORD, ENGLAND); Lugar: Oxford; Año: 2012 p. 1538 - 1539
VILA JA
Limiting Values of the 15N chemical shifts of the imidazole ring of histidine at high pH
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 p. 6665 - 6669
J.A. VILA, Y.A. ARNAUTOVA, Y. VOROBJEV AND H.A. SCHERAGA
Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2011 vol. 108 p. 5602 - 5607
MARTIN OA, VILLEGAS ME, VILA JA & SCHERAGA HA
Analysis of 13Ca and 13Cb Chemical Shifts of Cysteine and Cystine Residues in Proteins: A Quantum Chemical Approach
JOURNAL OF BIOMOLECULAR NMR; Año: 2010 vol. 46 p. 217 - 225
VILA JA , SERRANO P , WUTHRICH K & SCHERAGA HA
Sequential nearest-neighbor effects on computed 13Ca chemical shifts
JOURNAL OF BIOMOLECULAR NMR; Año: 2010 vol. 48 p. 23 - 30
Y.A. ARNAUTOVA YA, VILA JA, MARTIN OA & SCHERAGA HA
What can we learn by computing 13Ca chemical shifts for X-ray protein models?
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY; Año: 2009 vol. D65 p. 697 - 703
ARNAUTOVA YA, VOROBJEV YN, VILA JA & SCHERAGA HA
Identifying native-like protein structures with scoring functions based on all-atom ECEPP force fields, implicit solvent models and structure relaxation
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2009 vol. 77 p. 38 - 51
VILA JA, BALDONI HA & SCHERAGA HA
. Performance of Density Functional Models to Reproduce Observed 13Calpha Chemical Shifts of Proteins in Solution
JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2009 vol. 30 p. 884 - 892
VILA JA & SCHERAGA HA
Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of 13Ca Chemical Shifts
ACCOUNTS OF CHEMICAL RESEARCH; Año: 2009 vol. 42 p. 1445 - 1553
J.A. VILA, Y.A. ARNAUTOVA, A.O. MARTIN AND H.A. SCHERAGA
Quantum-Mechanics-Derived 13Ca Chemical Shift Server (CheShift) for Protein Structure Validation
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2009 vol. 106 p. 16972 - 16977
J.A. VILA AND H.A. SCHERAGA
Determination of Protein Structure in solution Based on 13Ca Chemical Shifts and NOE Distance Constraints
John von Neumann-Institut für Computing; Año: 2008 p. 43 - 48
J.A. VILA, Y.A. ARNAUTOVA AND H.A. SCHERAGA
Use of 13Ca chemical shifts for accurate determination of beta-Sheet structures in solution
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2008 vol. 105 p. 1891 - 1896
J.A. VILA AND H.A. SCHERAGA
Factors Affecting the Use of 13Calpha Chemical Shifts to Determine, Refine and Validate Protein Structures
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2008 vol. 71 p. 641 - 654
Y.A. VOROBJEV, J.A. VILA AND H.A. SCHERAGA
FAMBE-pH: a Fast and Accurate Method to Compute the Total Solvation Free Energies of Proteins
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2008 vol. 112 p. 11122 - 11136
J.A.VILA, J.M. ARAMINI, P. ROSSI, A. KUZIN, M. SU, J. SEETHARAMAN, R. XIAO, L. TONG, G. T. MONTELIONE, AND H. A. SCHERAGA
Quantum Chemical 13Ca Chemical Shift Calculations for Protein NMR Structure Determination, Refinement, and Validation
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2008 vol. 105 p. 14389 - 14394
MY NIV, DR RIPOLL, JA VILA, A LIWO, ES VANAMEE, AK AGGARWAL, H. WINSTEIN, HA SCHERAGA
Topology of Type II REases revisited; structural classes and the common conserved core
NUCLEIC ACIDS RESEARCH; Año: 2007 vol. 35 p. 2227 - 2237
M.E. VILLEGAS, J.A. VILA AND H.A. SCHERAGA
Effects of Side-Chain Orientation on the 13C Chemical Shifts of Antiparallel beta-sheet Model Peptides
JOURNAL OF BIOMOLECULAR NMR; Año: 2007 vol. 37 p. 137 - 146
J.A. VILA, M.E. VILLEGAS, H.A. BALDONI AND H.A. SCHERAGA
Predicting 13Calpha chemical shifts for validation of protein structures
JOURNAL OF BIOMOLECULAR NMR; Año: 2007 vol. 38 p. 221 - 235
J. MAKOWSKA, S. RODZIEWICZ-MOTOWID³O, K. BAGINSKA, M. MAKOWSKI, J.A. VILA, A. LIWO, L. CHMURZYNSKI AND H.A. SCHERAGA
Further evidence for the absence of persistent polyproline II conformation in the XAO peptide
BIOPHYSICAL JOURNAL; Año: 2007 vol. 92 p. 2904 - 2917
J.A. VILA, D.R. RIPOLL AND H.A. SCHERAGA
Use of 13Ca chemical-shifts in protein structure determination
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2007 vol. 111 p. 6577 - 6585
J. MAKOWSKA, S. RODZIEWICZ-MOTOWIDÙO, K. BAGIÑSKA, J.A. VILA, A. LIWO, L. CHMURZYÑSKI, AND H.A. SCHERAGA
Polyproline II conformation is one of many possible local conformational states and is not an overall conformation of peptides and unfolded proteins
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2006 vol. 103 p. 1744 - 1749
D.R. RIPOLL, J.A. VILA & H.A. SCHERAGA
On the Orientation of the Backbone Dipoles in Native Folds
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2005 vol. 102 p. 7559 - 7564
S. ODZIEJ, C. CZAPLEWSKI, A. LIWO, M. CHINCHIO, M. NANIAS, J.A. VILA, M. KHALILI, Y.A. ARNAUTOVA, A. JAGIELSKA, M. MAKOWSKI, H.D. SCHAFROTH, R. KAMIERKIEWICZ, D.R. RIPOLL, J. PILLARDY, J.A. SAUNDERS, Y.K., KANG, K.D. GIBSON AND H.A. SCHERAGA
Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field -tests with CASP5 and CASP6 targets
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2005 vol. 102 p. 7547 - 7552
J.A. VILA, D.R. RIPOLL, Y.A. ARNATUROVA, Y.N. VOROBJEV AND H.A. SCHERAGA
Coupling Between Conformation and Proton Binding in Proteins
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2005 vol. 61 p. 56 - 68
J. MAKOWSKA, F. KASPRZYKOWSKI, A. JAGIELSKA, J.A. VILA, A. LIWO, L. CHMURZYÑSKI AND H.A. SCHERAGA
Interplay of charge distribution and conformation in peptides. Comparison of theory and experiment
BIOPOLYMERS; Año: 2005 vol. 80 p. 214 - 224
SCHERAGA HA, LIWO A, OLDZIEJ S, CZAPLEWSKI C, PILLARDY J, RIPOLL DR, VILA JA; KAZMIERKIEWICZ R, ARNAUTOVA YA, JAGIELSKA, AM CHINCHIO AND M NANIAS
The Protein Folding Problem: Force Field and Global Optimization
FRONTIERS IN BIOSCIENCE-LANDMARK; Lugar: Albertson, NY, USA; Año: 2004 p. 3296 - 3323
DR RIPOLL, JA VILA & HA SCHERAGA
Folding of the Villin Headpiece Subdomain from Random structures. Análisis of the Charge Distribution as Function of pH
JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 2004 p. 915 - 925
VILA JA, GHOSH A, BALDONI HA & SCHERAGA HA
Polyproline II helix conformation in a proline-rich enviroment: A theoretical Study
BIOPHYSICAL JOURNAL; Lugar: United States; Año: 2004 p. 731 - 742
VILA JA, BALDONI HA & SCHERAGA HA
Fast and Accurate Computation of the 13C Chemical Shifts for an Alanine-Rich Peptide
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 2004 p. 87 - 98
VILA JA, BALDONI HA & SCHERAGA HA
Position Dependence of the 13C chemical shifts of alpha-helical model peptides. Fingerprint of the 20 naturally occurring amino acids
PROTEIN SCIENCE; Lugar: New York; Año: 2004 p. 2939 - 2948
J.A. VILA, D.R. RIPOLL AND H.A. SCHERAGA
Atomically-detailed Folding Simulation of the B Domain of Staphylococcal Protein A From Random Structures
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Lugar: Washington DC, USA; Año: 2003 vol. 100 p. 14812 - 14816
J.A. VILA, H.A. BALDONI, D.R. RIPOLL AND H.A. SCHERAGA
Unblocked Statistical-Coil Tetrapeptides in Aqueous Solution: Quantum-Chemical Computation of the Carbon-13 NMR Chemical Shifts
JOURNAL OF BIOMOLECULAR NMR; Lugar: Berlin; Año: 2003 vol. 26 p. 113 - 130
VILA JA, RIPOLL DR, BALDONI HA & SCHERAGA HA
Unblocked Statistical-Coil Tetrapeptides and Pentapeptides in Aqueous Solution: A Theoretical Study
JOURNAL OF BIOMOLECULAR NMR; Lugar: Berlin; Año: 2002 p. 245 - 262
SCHERAGA, HA, J.A. VILA AND D.R. RIPOLL
Helix-Coil transitions re-visited
BIOPHYSICAL CHEMISTRY; Lugar: Amsterdam; Año: 2002 p. 255 - 265
JL ALESSANDRINI, JA VILA AND ME VILLEGAS
Solvent Effect on the Mean Dimensions of Model Polyelectrolytes
MACROMOLECULAR SYMPOSIA; Lugar: New York; Año: 2001 p. 261 - 268
J.A. VILA, D.R. RIPOLL AND H.A. SCHERAGA
Influence of Lysine content and pH on the Stability of Alanine Based Copolypeptides
BIOPOLYMERS; Lugar: New York; Año: 2001 vol. 58 p. 235 - 246
J.A. VILA, D.R. RIPOLL AND H.A. SCHERAGA
Physical Reasons for the Unusual alpha-Helix Stabilization Afforded by Charged or Neutral Polar Residues in Alanine-Rich Peptides
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Lugar: Washington DC, USA; Año: 2000 vol. 97 p. 13075 - 13079
D.R. RIPOLL, J.A. VILA, ME VILLEGAS & H.A. SCHERAGA
On the pH-Conformational Dependence of the Unblocked SYPYD Peptide
JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 1999 p. 431 - 440
VILA JA, RIPOLL, DR, VOROBJEV Y & SCHERAGA HA
Computation of the Structure-Dependent pKa Shifts in a Polypentapeptide of the Poly[fV(IPGVG),fE(IPGEG)] Family
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 1998 p. 3065 - 3067
J.A. VILA, D.R. RIPOLL, M.E. VILLEGAS, Y.N. VOROBJEV AND H.A. SCHERAGA
Role of Hydrophobicity and Solvent-Mediated Charge-Charge Interactions in Stabilizing alpha-Helices
BIOPHYSICAL JOURNAL; Lugar: United States; Año: 1998 vol. 75 p. 2637 - 2646
D.R. RIPOLL, VOROBJEV Y, LIWO A,J.A. VILA & H.A. SCHERAGA
Coupling Between Folding and Ionization Equilibria. Effects of pH on the Conformational Preferences of Polypeptides
JOURNAL OF MOLECULAR BIOLOGY; Lugar: Amsterdam; Año: 1996 p. 770 - 783
JL ALESSANDRINI AND JA VILA
The Conformation of a Single Polyelectrolyte Chain in the Coulombic Unscreened Limit
PHYSICAL REVIEW E; Lugar: New York; Año: 1994 p. 3584 - 3585
J.L. ALESSANDRINI AND J. VILA
Coil to Road Transition of a Single Polyelectrolyte Chain
MACROMOLECULAR SYMPOSIA; Lugar: New York; Año: 1994 p. 317 - 320
G PERROT, B CHENG, KD GIBSON, J VILA, KA PALMER, A NAYEEM, B MAIGRET AND HA SCHERAGA
MSEED: A Program for the Rapid Analytical Determination of Accessible Areas and their Derivatives
JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 1992 p. 1 - 11
J. VILA, R.L. WILLIAMS, J.A. GRANT, J. WOJCIK AND H.A. SCHERAGA
The Intrinsic Helix- Forming Tendency of L-alanine,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Lugar: Washington DC, USA; Año: 1992 vol. 89 p. 7821 - 7825
RL WILLIAMS, J VILA, G PERROT, AND HA SCHERAGA
Empirical Solvation Models in the Context of Conformational Energy Searches. Applications to Bovine Pancreatic Trypsin Inhibitor,
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 1992 p. 110 - 119
A NAYEEM, J VILA AND HA SCHERAGA
A Comparative Study of the Simulated-Annealing Monte Carlo-with-Minimization Approaches to the Minimum Energy Structures of Polypeptides: [Met]-Enkephalin
JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 1991 p. 594 - 605
J. VILA, R.L., WILLIAMS, M. VÁSQUEZ AND H.A., SCHERAGA
Empirical Solvation Models can be Used to Differentiate Native from Near-Native Conformations of Bovine Pancreatic Trypsin Inhibitor
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Lugar: New York; Año: 1991 vol. 10 p. 199 - 218
JL ALESSANDRINI AND JA VILA
Configuration of a Polyelectrolite Chain in the Coulombic Unscreened Limit
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 1988 p. 611 - 612
JA VILA AND JL ALESSANDRINI
Adsorption of an Ionic Homopolipeptide to a Flat Surface Induced by pH Change,
JOURNAL OF THEORETICAL BIOLOGY; Lugar: Amsterdam; Año: 1988 p. 445 - 449
J VILA
One Dimensional Fluid Model. A Comment
REVISTA MEXICANA DE FíSICA; Lugar: México; Año: 1988 p. 265 - 268
J. VILA
The one dimensional binary fluid
REVISTA MEXICANA DE FíSICA; Lugar: México; Año: 1988 p. 269 - 278
J VILA
The Maximum Eigenvalue for a Special Matrix of Order n
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL; Lugar: Londres; Año: 1987 p. 3353 - 3365
J VILA
Lattice Gas with a Weak Long Range Positive Potential
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL; Lugar: Londres; Año: 1987 vol. 20 p. 3887 - 3894
J VILA
Statistical Mechanics in homopolypeptides. I. Theoretical Approach for Titration Processes in alpha-helix
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 1986 p. 6421 - 6425
J VILA
Statistical Mechanics in homopolypeptides.II.Theoretical Approach for Denaturation Processes Induced by pH Change
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 1986 vol. 84 p. 6426 - 6431
J. VILA
Comment on: recursive method for the two dimensional finite Ising model
PORTUGALIAE MATHEMATICA; Año: 1985 p. 495 - 498
J. VILA AND E. MARCHI
Theoretical Approach for a-Helix to Ramdon Coil Denaturation, Journal of Theoretical Biology
JOURNAL OF THEORETICAL BIOLOGY; Lugar: Amsterdam; Año: 1982 p. 253 - 268
J. VILA, D.R. RIPOLL., J.C. BENEGAS AND E. MARCHI
Ising Model: An alternative method of solution
REVISTA MEXICANA DE FíSICA; Lugar: México; Año: 1982 p. 721 - 730
E MARCHI AND J VILA
Recursive Method in One Dimensional Ising Model
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL; Lugar: Londres; Año: 1980 p. 2465 - 2477