Y.N. Vorobjev, H.A. Scheraga, J.A. Vila.
A comprehensive Analysis of the Computed Tautomer Fractions of the Imidazole Ring of Histidines in Loligo vulgaris. Journal of Biomolecular Structure and Dynamics. 2017

E.E. Barrera, E.N.Frigini, R.D. Porasso, S. Pantano
Modeling DMPC lipid membranes with SIRAH force-field
Journal of Molecular Modeling. 2017

Y.N. Vorobjev, H.A. Scheraga, J.A. Vila
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 and Dynamics. 2017

J.A. Vila, H.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. 2017.

G. Baldi​, M. Texeira, O.A. Martin, H.R. Grau, E.G. Jobbágy
Opportunities drive the global distribution of protected areas. PeerJ. 2017.

A. Arroyuelo, J.A. Vila, O.A. Martin
Azahar: a PyMOL plugin for construction, visualization and analysis of glycan molecules
Journal of Computer-Aided Molecular Design. 2016.

P.G. 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: A quantum-chemical study
PeerJ. 2016

R.D. Porasso, N.M. Ale, F. Ciocco Aloia, D. Masone, M.G. Del Popolo, A. Ben Altabef, A. Gomez-Zavaglia, S.B. Diaz, J.A. Vila
Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study. The Royal Society of Chemistry. 2015

P. Garay, O.A. Martin, H.A. Scheraga, J.A. Vila
Factors affecting the computation of the ¹³C shielding in disaccharides
Journal of Computational Chemistry; 2014, p. 1 - 6.

K. Kachlishvili, G. Maisuradze, O.A. Martin, A. Liwo, J.A. Vila, H.A. Scheraga
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; 2014, vol. 111 p. 8458 - 8463.

K. Baler, O.A. Martin, M.A. Carignano, G.A. Ameer, J.A. Vila, I. Szleifer
Electrostatic Unfolding and Interactions of Albumin Driven by pH Changes: A Molecular Dynamics Study
Journal of Physical Chemistry B; 2014 vol. 118 921-930.

J.A. Vila, Y.A. Arnautova, O.A. Martin, H.A. Scheraga
Are accurate computations of the ¹³C' shielding feasible at the DFT level of theory?
Journal of Computational Chemistry; 2014 vol. 35 309-312.

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 protein structures
Proceedings of the National Academy of Sciences of the United States of America. 2013, vol. 110 16826-16831.

J.A Vila, S. Sue, J.S. Fraser, H.A. Scheraga, H.J. Dyson
CheShift-2 resolves a local inconsistency between two X-ray crystal structures
Journal of Biomolecular NMR; 2012, vol. 54 193-198.

J.A. Vila
Limiting values of the ¹⁵N chemical shift of the imidazole ring of histidine at high pH
Journal of Physical Chemistry B; 2012. vol 116 6665–6669.

O.A. Martin, J.A. Vila, H.A. Scheraga.
CheShift-2: graphic validation of protein structures
Bioinformatics; 2012 vol. 28 1538-1539.

M.J. Figueras, O.A. Martin, P.C. Echeverria, N. De Miguel, A. Naguleswaran, W.J. Sullivan, M.M. Corvi, S.O. Angel.
Toxoplasma gondii Sis1-like J-domain protein is a cytosolic chaperone associated to HSP90/HSP70 complex
International Journal of Biological Macromolecules; 2012 vol. 50 725-33.

J.A. Vila, Y.A. Arnautova, Y.N. Vorobjev, 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; 2011 vol. 108 p. 5602 - 5607.

J.J. Cascales, S.D. Oliveira Costa, R.D. Porasso
Thermodynamic study of benzocaine insertion into different lipid bilayers
Journal of Chemical Physics; 2011 vol. 135 p. 1351031 - 1351037.

O.A Martin, H.A. Garro, M.B. Kurina Sanz, CR Pungitore, CE, Tonn
In silico study of the inhibition of DNA polymerase by a novel catalpol derivative
Journal of molecular modeling; 2011 vol. 17 2717-2723.

J.A. Vila , P. Serrano, K. Wuthrich, H.A. Scheraga
Sequential nearest-neighbor effects on computed ¹³C^α chemical shifts
Journal of Biomolecular NMR; 2010 vol. 48 p. 23 - 30.

O.A Martin, M.E. Villegas, J.A. Vila, H.A. Scheraga
Analysis of ¹³C^α and ¹³C^β Chemical Shifts of Cysteine and Cystine Residues in Proteins: A Quantum Chemical Approach
Journal of Biomolecular NMR; 2010 vol. 46 p. 217 - 225.

J.A. Vila, H.A. Baldoni, H.A. Scheraga
Performance of Density Functional Models to Reproduce Observed ¹³C^α Chemical Shifts of Proteins in Solution
Journal of Computational Chemistry; 2009 vol. 30 p. 884 - 892.

Y.A. Arnautova, J.A. Vila, O.A Martin, H.A. Scheraga
What can we learn by computing ¹³C^α chemical shifts for X-ray protein models?
Acta Crystallographica Section D-Biological Crystallography; 2009 vol. D65 p. 697 - 703.

Y.A. Arnautova, Y.N. Vorobjev, J.A. Vila, H.A. Scheraga
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 2009 vol. 77 p. 38 - 51.

J.A. Vila, Y.A. Arnautova, O.A Martin, H.A. Scheraga
Quantum-Mechanics-Derived ¹³C^α Chemical Shift Server (CheShift) for Protein Structure Validation
Proceedings of the National Academy of Sciences of United States of America; 2009 vol. 106 p. 16972 - 16977.

J.A. Vila, H.A. Scheraga
Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of ¹³C^α Chemical Shifts
Accounts of Chemical Research; 2009 vol. 42 p. 1445 - 1553.

R.D. Porasso, J.J. López Cascales
Study of the effect of Na+ and Ca2+ ion concentration on the structure of an asymmetric DPPC/DPPC+DPPS lipid bilayer by Molecular Dynamics Simulation
Colloids and Surfaces B-Biointerfaces; 2009 vol. 73 p. 42 - 50.

R.D. Porasso, W.F. Bennett, S.D. Oliveira Costa, J.J. López Cascales
Study of the benzocaine transfer from aqueous solution to the interior of a biological membrane
Journal of Physical Chemistry B; 2009 vol. 113 p. 9988 - 9994.

O.A. Martin, M. E. Villegas, C.F. Aguilar
Three-dimensional studies of pathogenic peptides from the c-terminal of Trypanosoma cruzi ribosomal P proteins and their interaction with a monoclonal antibody structural model
PMC biophysics; 2009 2 (1).

J.A.Vila, J.M. Aramini, P. Rossi, A. Kuzin, M. Su, J. Seetharaman, R. Xiao, L. Tong, G. T. Montelione, H. A. Scheraga
Quantum Chemical ¹³C^α Chemical Shift Calculations for Protein NMR Structure Determination, Refinement, and Validation
Proceedings of the National Academy of Sciences of the United States of America; 2008 vol. 105 p. 14389 - 14394.

J.A. Vila, Y.A. Arnautova, H.A. Scheraga
Use of ¹³C^α chemical shifts for accurate determination of beta-Sheet structures in solution
Proceedings of the National Academy of Sciences of the United States of America; 2008 vol. 105 p. 1891 - 1896.

J.A. Vila, H.A. Scheraga
Factors Affecting the Use of ¹³C^α Chemical Shifts to Determine, Refine and Validate Protein Structures
Proteins: Structure, Function and Genetics; 2008 vol. 71 p. 641 - 654.

Y.A. Vorobjev, J.A. Vila, H.A. Scheraga
FAMBE-pH: a Fast and Accurate Method to Compute the Total Solvation Free Energies of Proteins
Journal of Physical Chemistry B; 2008 vol. 112 p. 11122 - 11136.

J.A. Vila, M.E. Villegas, H.A. Baldoni, H.A. Scheraga
Predicting ¹³C^α chemical shifts for validation of protein structures
Journal of Biomolecular NMR; 2007 vol. 38 p. 221 - 235

J.A. Vila, D.R. Ripoll, H.A. Scheraga
Use of ¹³C^α chemical-shifts in protein structure determination
Journal of Physical Chemistry B; 2007 vol. 111 p. 6577 - 6585.

J. Makowska, S. Rodziewics-Motowidło, K. Bagińska, M. Makowski, J.A. Vila, A. Liwo, L. Chmurzynski, H.A. Scheraga
Further evidence for the absence of persistent polyproline II conformation in the XAO peptide
Biophysical Journal; 2007 vol. 92 p. 2904 - 2917.

M.E. Villegas, J.A. Vila, H.A. Scheraga
Effects of Side-Chain Orientation on the ¹³C Chemical Shifts of Antiparallel beta-sheet Model Peptides
Journal of Biomolecular NMR; 2007 vol. 37 p. 137 - 146.

M.Y. Niv, D.R. Ripoll, J.A. Vila, A. Liwo, E.S. Vanamee, A.K. Aggarwal, H. Winstein, H.A. Scheraga
Topology of Type II REases revisited; structural classes and the common conserved core
Nucleic Acids Research; 2007 vol. 35 p. 2227 – 2237