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1.

Rethinking the protein folding problem from a new perspective.

Vila, Jorge A.

Eur Biophys J ; 52(3): 189-193, 2023 Apr.

Article in English | MEDLINE | ID: mdl-37165178

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2.

Exploring the quality of protein structural models from a Bayesian perspective.

Arroyuelo, Agustina; Vila, Jorge A; Martin, Osvaldo A.

J Comput Chem ; 42(21): 1466-1474, 2021 08 05.

Article in English | MEDLINE | ID: mdl-33990982

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3.

The Marginal Stability of Proteins: How the Jiggling and Wiggling of Atoms is Connected to Neutral Evolution.

Martin, Osvaldo A; Vila, Jorge A.

J Mol Evol ; 88(5): 424-426, 2020 07.

Article in English | MEDLINE | ID: mdl-32248271

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4.

Thermodynamics of cell penetrating peptides on lipid membranes: sequence and membrane acidity regulate surface binding.

Ramírez, Pedro G; Del Pópolo, Mario G; Vila, Jorge A; Longo, Gabriel S.

Phys Chem Chem Phys ; 22(40): 23399-23410, 2020 Oct 21.

Article in English | MEDLINE | ID: mdl-33048078

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5.

Accounting for a mirror-image conformation as a subtle effect in protein folding.

Kachlishvili, Khatuna; Maisuradze, Gia G; Martin, Osvaldo A; Liwo, Adam; Vila, Jorge A; Scheraga, Harold A.

Proc Natl Acad Sci U S A ; 111(23): 8458-63, 2014 Jun 10.

Article in English | MEDLINE | ID: mdl-24912167

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4060689
https://dx.doi.org/10.1073/pnas.1407837111

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6.

Limiting Values of the one-bond C-H Spin-Spin Coupling Constants of the Imidazole Ring of Histidine at High-pH.

Vila, Jorge A; Scheraga, Harold A.

J Mol Struct ; 1134: 576-581, 2017 Apr 15.

Article in English | MEDLINE | ID: mdl-28919647

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5596661
https://dx.doi.org/10.1016/j.molstruc.2017.01.022

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7.

Azahar: a PyMOL plugin for construction, visualization and analysis of glycan molecules.

Arroyuelo, Agustina; Vila, Jorge A; Martin, Osvaldo A.

J Comput Aided Mol Des ; 30(8): 619-24, 2016 08.

Article in English | MEDLINE | ID: mdl-27549814

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8.

Physics-based method to validate and repair flaws in protein structures.

Martin, Osvaldo A; Arnautova, Yelena A; Icazatti, Alejandro A; Scheraga, Harold A; Vila, Jorge A.

Proc Natl Acad Sci U S A ; 110(42): 16826-31, 2013 Oct 15.

Article in English | MEDLINE | ID: mdl-24082119

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3801053
https://dx.doi.org/10.1073/pnas.1315525110

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9.

Factors affecting the computation of the 13C shielding in disaccharides.

Garay, Pablo G; Martin, Osvaldo A; Scheraga, Harold A; Vila, Jorge A.

J Comput Chem ; 35(25): 1854-64, 2014 Sep 30.

Article in English | MEDLINE | ID: mdl-25066622

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4383045
https://dx.doi.org/10.1002/jcc.23697

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10.

Are accurate computations of the 13C' shielding feasible at the DFT level of theory?

Vila, Jorge A; Arnautova, Yelena A; Martin, Osvaldo A; Scheraga, Harold A.

J Comput Chem ; 35(4): 309-12, 2014 Feb 05.

Article in English | MEDLINE | ID: mdl-24403017

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3902030
https://dx.doi.org/10.1002/jcc.23499

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11.

Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH.

Vila, Jorge A; Arnautova, Yelena A; Vorobjev, Yury; Scheraga, Harold A.

Proc Natl Acad Sci U S A ; 108(14): 5602-7, 2011 Apr 05.

Article in English | MEDLINE | ID: mdl-21422292

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3078339
https://dx.doi.org/10.1073/pnas.1102373108

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12.

CheShift-2: graphic validation of protein structures.

Martin, Osvaldo A; Vila, Jorge A; Scheraga, Harold A.

Bioinformatics ; 28(11): 1538-9, 2012 Jun 01.

Article in English | MEDLINE | ID: mdl-22495749

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3356844
https://dx.doi.org/10.1093/bioinformatics/bts179

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13.

Protein folding rate evolution upon mutations.

Vila, Jorge A.

Biophys Rev ; 15(4): 661-669, 2023 Aug.

Article in English | MEDLINE | ID: mdl-37681091

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10480377
https://dx.doi.org/10.1007/s12551-023-01088-z

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14.

Protein structure prediction from the complementary science perspective.

Vila, Jorge A.

Biophys Rev ; 15(4): 439-445, 2023 Aug.

Article in English | MEDLINE | ID: mdl-37681107

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10480374
https://dx.doi.org/10.1007/s12551-023-01107-z

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15.

CheShift-2 resolves a local inconsistency between two X-ray crystal structures.

Vila, Jorge A; Sue, Shih-Che; Fraser, James S; Scheraga, Harold A; Dyson, H Jane.

J Biomol NMR ; 54(2): 193-8, 2012 Oct.

Article in English | MEDLINE | ID: mdl-22945426

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16.

Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation.

Vila, Jorge A; Arnautova, Yelena A; Martin, Osvaldo A; Scheraga, Harold A.

Proc Natl Acad Sci U S A ; 106(40): 16972-7, 2009 Oct 06.

Article in English | MEDLINE | ID: mdl-19805131

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2761357
https://dx.doi.org/10.1073/pnas.0908833106

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17.

Proteins' Evolution upon Point Mutations.

Vila, Jorge A.

ACS Omega ; 7(16): 14371-14376, 2022 Apr 26.

Article in English | MEDLINE | ID: mdl-35573218

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9089682
https://dx.doi.org/10.1021/acsomega.2c01407

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18.

Use of 13C(alpha) chemical shifts for accurate determination of beta-sheet structures in solution.

Vila, Jorge A; Arnautova, Yelena A; Scheraga, Harold A.

Proc Natl Acad Sci U S A ; 105(6): 1891-6, 2008 Feb 12.

Article in English | MEDLINE | ID: mdl-18250334

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2542864
https://dx.doi.org/10.1073/pnas.0711022105

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19.

Quantum chemical 13C(alpha) chemical shift calculations for protein NMR structure determination, refinement, and validation.

Vila, Jorge A; Aramini, James M; Rossi, Paolo; Kuzin, Alexandre; Su, Min; Seetharaman, Jayaraman; Xiao, Rong; Tong, Liang; Montelione, Gaetano T; Scheraga, Harold A.

Proc Natl Acad Sci U S A ; 105(38): 14389-94, 2008 Sep 23.

Article in English | MEDLINE | ID: mdl-18787110

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2567219
https://dx.doi.org/10.1073/pnas.0807105105

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20.

Thoughts on the Protein's Native State.

Vila, Jorge A.

J Phys Chem Lett ; 12(25): 5963-5966, 2021 Jul 01.

Article in English | MEDLINE | ID: mdl-34192878

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