Effective Way of Modeling Chemical Catalysis: Empirical Valence Bond Picture of Role of Solvent and Catalyst in Alkylation Reactions

Jordi Vill� , J�rg Bentzien , �ngels Gonz�lez-Lafont , Jos� M. Lluch
Journal of Computational Chemistry 21 ( 8) 607 -625

17
2000
Energetics of K+ permeability through Gramicidin A by forward-reverse steered molecular dynamics

G. De Fabritiis , P. V. Coveney , J. Villà-Freixa
Proteins: Structure, Function, and Bioinformatics 73 ( 1) 185 -194

35
2008
On the interpolation of the frequencies of vibrational modes in variational transition state calculations: an adiabatic or diabatic scheme?

JORDI VILLÀ , ANGELS GONZALÉZ-LAFONT , JOSÉ M. LLUCH , JUAN BERTRÁN
Molecular Physics 89 ( 2) 633 -644

5
1996
MULTISCALE MODELLING OF PERMEATION THROUGH MEMBRANE CHANNELS USING PREGENERATED MOLECULAR DYNAMICS TRAJECTORIES

G. De FABRITIIS , J. VILLÀ-FREIXA , P. V. COVENEY
International Journal of Modern Physics C 18 ( 04) 511 -519

3
2007
Dynamic chromatin association of IκBα is regulated by acetylation and cleavage of histone H4

Laura Marruecos , Joan Bertran , Daniel Álvarez‐Villanueva , María Carmen Mulero
EMBO reports 22 ( 8) e52649 -e52649

9
2021
CDK6 is activated by the atypical cyclin I to promote E2F‐mediated gene expression and cancer cell proliferation

Eva Quandt , Núria Masip , Sara Hernández‐Ortega , Abril Sánchez‐Botet
Molecular Oncology 17 ( 7) 1228 -1245

1
2023
The role of residue stability in transient protein–protein interactions involved in enzymatic phosphate hydrolysis. A computational study

Jaume Bonet , Gianluigi Caltabiano , Abdul Kareem Khan , Michael A Johnston
Proteins: Structure, Function, and Bioinformatics 63 ( 1) 65 -77

20
2006
Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP− intermediate

Gonzalo Jaña , Verónica Jiménez , Jordi Villà‐Freixa , Xavier Prat‐Resina
Proteins: Structure, Function, and Bioinformatics 78 ( 7) 1774 -1788

19
2010
Pharmacophore approach for hapten design in catalytic antibodies generation

M Barbany , H Gutiérrez‐de Terán , F Sanz , J Villà‐Freixa
Chem Biochem 4 277 -285

2
2003
Population Ageing and ICT - An Exploratory Review of Technology Innovation trough Digital Applications

Jordi Solé-Casals , Jordi Villà-Freixa , Mihaela Vancea , Jaume Miquel March
Fourth Special Session on Multivariable Processing for Biometric Systems 331 -338

2014
Chromatin-Bound IκBα Regulates a Subset of Polycomb Target Genes in Differentiation and Cancer

María Carmen Mulero , Dolors Ferres-Marco , Abul Islam , Pol Margalef
Cancer Cell 24 ( 2) 151 -166

32
2013
Antiretroviral therapy suppressed participants with low CD4+ T-cell counts segregate according to opposite immunological phenotypes.

Josué Pérez-Santiago , Dan Ouchi , Victor Urrea , Jorge Carrillo
AIDS 30 ( 15) 2275 -2287

9
2016
Computational exploration of the binding mode of the heme-dependent activator YC-1 into the active catalytic site of soluble guanylate cyclase

Luis Agulló , Ignasi Buch , Hugo Gutiérrez de Terán , Gianni de Fabritis
BMC Clinical Pharmacology 16 ( 1) 1 -1

1
2015
The Virtual Physiological Human TOOLKIT

Jonathan Cooper , Frederic Cervenansky , Gianni De Fabritiis , John Fenner
Philosophical Transactions of the Royal Society A 368 ( 1925) 3925 -3936

21
2010
Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation

Francesc Xavier Guix Ràfols , Gerard Ill-Raga , Ramona Bravo , Tadashi Nakaya
Brain 132 ( 5) 1335 -1345

109
2009
TRIFORCE: Tessellated semianalytical solvent exposed surface areas and derivatives

Nils J. D. Drechsel , Christopher J. Fennell , Ken A. Dill , Jordi Villà-Freixa
Journal of Chemical Theory and Computation 10 ( 9) 4121 -4132

11
2014