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Book chapters - Computational Biochemistry

Villà J, Warshel A. Catalyst Modeling-Biological. Encyclopedia of Catalysis. New York: John Wiley & Sons; 2002.

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

Book chapters - Integrative Biomedical Informatics - Computational Biochemistry

Sanz F, de Caceres M, Villa-Freixa J. Similarity analysis of molecular interaction potential distributions. The MIPSIM software. In: Carbó R, ed. The Fundamentals of Molecular Similarity. New York: Kluwer Academic, 2001; 333-338

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 - 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 - 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

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



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