‪Jordi Villà i Freixa (ORCID:0000-0002-6359-3929)‬

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Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
Jose C. CorchadoUniversidad de Extremadura, University of MinnesotaVerified email at unex.es
Yao-Yuan ChuangAssitant Professor of Applied Chemistry, National University of KaohsiungVerified email at nuk.edu.tw
E. Laura CoitiñoProf. de Química Teórica&Computacional, Instituto de Quím. Biológica-Fac.Ciencias, UdelaRVerified email at fcien.edu.uy
Ivan RossiDept. of Medical Sciences, University of TurinVerified email at unito.it
Benjamin J. LynchUniversity of MinnesotaVerified email at umn.edu
Antonio Fernandez-RamosProfessor of Physical Chemistry, University of Santiago de CompostelaVerified email at usc.es
Kiet A. NguyenAir Force Research LaboratoryVerified email at afresearchlab.com
Yongho KimKyung Hee UniversityVerified email at khu.ac.kr
Jiali GaoShenzhen Bay Laboratory and University of MinnesotaVerified email at jialigao.org
Gianni De FabritiisComputational Science Laboratory, Icrea Research Professor, Acellera twitter:@gdefabritiisVerified email at upf.edu
Jan FlorianLoyola University ChicagoVerified email at luc.edu
Martin Floor PilquilBarcelona Supercomputing CenterVerified email at bsc.es
FRANCISCO JOSE MUÑOZ LOPEZVerified email at upf.edu
Gian Pietro MiscioneUniversidad de los AndesVerified email at uniandes.edu.co
Avital ShurkiAssociate Professor, The Hebrew University of JerusalemVerified email at mail.huji.ac.il
Yuk Sham PhDUniversity of MinnesotaVerified email at umn.edu
Ferran SanzResearch Programme on Biomedical Informatics (GRIB), IMIM, Universitat Pompeu FabraVerified email at upf.edu
James A.R. DaltonRonin Institute, NJ, USAVerified email at ronininstitute.org
Michael JohnstonIBM Research EuropeVerified email at ie.ibm.com

Jordi Villà i Freixa (ORCID:0000-0002-6359-3929)

Full professor Universitat de Vic - Universitat Central de Catalunya (grid.440820.a /ROR 006zjws59)

Verified email at uvic.cat - Homepage

Computational Biochemistry


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POLYRATE, version 9.7 JC Corchado, YY Chuang, PL Fast, WP Hu, YP Liu, GC Lynch, ... University of Minnesota, Minneapolis, 2007	1152*	2007
Energetics and dynamics of enzymatic reactions J Villà, A Warshel The Journal of Physical Chemistry B 105 (33), 7887-7907, 2001	426	2001
The incorporation of quantum effects in enzyme kinetics modeling DG Truhlar, J Gao, C Alhambra, M Garcia-Viloca, J Corchado, ... Accounts of chemical research 35 (6), 341-349, 2002	272	2002
How important are entropic contributions to enzyme catalysis? J Villà, M Štrajbl, TM Glennon, YY Sham, ZT Chu, A Warshel Proceedings of the National Academy of Sciences 97 (22), 11899-11904, 2000	236	2000
How does GAP catalyze the GTPase reaction of Ras?: A computer simulation study TM Glennon, J Villà, A Warshel Biochemistry 39 (32), 9641-9651, 2000	196	2000
Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions Y Kim, JC Corchado, J Villà, J Xing, DG Truhlar The Journal of Chemical Physics 112 (6), 2718-2735, 2000	194	2000
Calculations of activation entropies of chemical reactions in solution M Strajbl, YY Sham, J Villà, ZT Chu, A Warshel The Journal of Physical Chemistry B 104 (18), 4578-4584, 2000	191	2000
Remarkable rate enhancement of orotidine 5 ‘-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization A Warshel, M Štrajbl, J Villà, J Florián Biochemistry 39 (48), 14728-14738, 2000	180	2000
Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction C Alhambra, J Gao, JC Corchado, J Villà, DG Truhlar Journal of the American Chemical Society 121 (10), 2253-2258, 1999	170	1999
How much do enzymes really gain by restraining their reacting fragments? A Shurki, M Štrajbl, J Villà, A Warshel Journal of the American Chemical Society 124 (15), 4097-4107, 2002	161	2002
Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation FX Guix, G Ill-Raga, R Bravo, T Nakaya, G de Fabritiis, M Coma, ... Brain 132 (5), 1335-1345, 2009	126	2009
Variational transition state theory without the minimum-energy path J Villà, DG Truhlar Theoretical Chemistry Accounts 97 (1), 317-323, 1997	121	1997
Simulations of ion current in realistic models of ion channels: the KcsA potassium channel A Burykin, CN Schutz, J Villà, A Warshel Proteins: Structure, Function, and Bioinformatics 47 (3), 265-280, 2002	114	2002
New model of cystic fibrosis transmembrane conductance regulator proposes active channel-like conformation J Dalton, O Kalid, M Schushan, N Ben-Tal, J Villà-Freixa Journal of chemical information and modeling 52 (7), 1842-1853, 2012	88	2012
Knowledge management for systems biology a general and visually driven framework applied to translational medicine D Maier, W Kalus, M Wolff, SG Kalko, J Roca, I Marin de Mas, N Turan, ... BMC systems biology 5, 1-16, 2011	70	2011
Chromatin-bound IκBα regulates a subset of polycomb target genes in differentiation and cancer MC Mulero, D Ferres-Marco, A Islam, P Margalef, M Pecoraro, A Toll, ... Cancer cell 24 (2), 151-166, 2013	65	2013
Understanding the activation energy trends for the C 2 H 4+ OH→ C 2 H 4 OH reaction by using canonical variational transition state theory J Villà, A González-Lafont, JM Lluch, JC Corchado, J Espinosa-Garcıa The Journal of chemical physics 107 (18), 7266-7274, 1997	59	1997
Circe effect versus enzyme preorganization: what can be learned from the structure of the most proficient enzyme? A Warshel, J Florián, M Štrajbl, J Villà ChemBioChem 2 (2), 109-111, 2001	55	2001
Methylglyoxal produced by amyloid-β peptide-induced nitrotyrosination of triosephosphate isomerase triggers neuronal death in Alzheimer's disease M Tajes, A Eraso-Pichot, F Rubio-Moscardó, B Guivernau, ... Journal of Alzheimer's Disease 41 (1), 273-288, 2014	52	2014
Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope … J Villa, JC Corchado, A Gonzalez-Lafont, JM Lluch, DG Truhlar The Journal of Physical Chemistry A 103 (26), 5061-5074, 1999	51	1999

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