Original articles in indexed journals - Computational Biochemistry

Warshel A, Villà J. Comment on Effect of Active Site Mutation Phe93 Trp in the Horse Liver Alcohol Dehydrogenase Enzyme on Catalysis: A Molecular Dynamics Study. J Phys Chem B 2003; 107: 12370-1.

2003

Original articles in indexed journals - Integrative Biomedical Informatics - Computational Biochemistry - PharmacoInformatics

Rodrigo J, Barbany M, Gutierrez-de-Teran H, Centeno NB, de-Caceres M, Dezi C, Fontaine F, Lozano JJ, Pastor M, Villa-Freixa J, Sanz F. Comparison of Biomolecules on the Basis of Molecular Interaction Potentials. J Braz Chem Soc, 2002; 13: 795-9

2002

Original articles in indexed journals - Computational Biochemistry

Truhlar DG, Gao J, Alhambra C, García-Viloca M, Corchado JC, Sánchez ML; Villà J. The Incorporation of Quantum Effects in Enzyme Kinetics Modeling. Accounts Chem Res 2002; 35: 341-9.

2002

Original articles in indexed journals - Computational Biochemistry

Burykin A; Schutz CN; Villà J, Warshel A. Simulations of Ion Current in Realistic Models of Ion Channels: The KcsA Potassium Channel. Proteins 2002; 47: 265-80.

2002

Original articles in indexed journals - Computational Biochemistry

Shurki A, Strajbl M, Villà J, Warshel A. How Much Enzymes Really Gain by Restraining Their Reacting Fragments?. J Am Chem Soc 2002; 124: 4097-107.

2002

Original articles in indexed journals - Computational Biochemistry

Warshel A, Florián J, Strajbl M, Villà-FreixaJ. Circe Effect versus Enzyme Preorganization: What Can Be Learned from the Structure of the Most Proficient Enzyme. ChemBioChem 2001; 2: 109-11.

2001

Original articles in indexed journals - Computational Biochemistry

Villà J, Warshel A. Energetics and Dynamics of Enzymatic Reactions. J Phys Chem B 2001; 105: 7887-907.

2001

Original articles in indexed journals - Integrative Biomedical Informatics - Computational Biochemistry

De Caceres M, Villa-Freixa J, Lozano JJ, Sanz F. MIPSIM: Similarity analysis of molecular interaction potentials. Bioinformatics, 2000; 16: 568-9

2000

Original articles in indexed journals - Computational Biochemistry

Strajbl M, Sham Yuk Y, Villa-Freixa J, Chu T, Warshel A. Calculations of Activation Entropies of Chemical Reactions in Solutions. Phys. Chem. B, 2000; 104, 4578-84

2000

Original articles in indexed journals - Computational Biochemistry

Kim J, Corchado JC, Villà J, Xing J, Truhlar DG. Multiconfiguration Molecular Mechanics Algorithm for Potential Energy Surfaces of Chemical Reactions. J Chem Phys 2000; 112: 2718-35.

2000