Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Warshel A, Strajbl M, Villà J, Florián J. Remarkable Rate Enhancement of orotidine 5´-monophosphate Decarboxylase is due to Transition State Stabilization Rather than to Ground State Destabilization. Biochemistry 2000; 39: 14728-38

2000

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villà J, Strajbl M, Glennon TM, Sham YY, Chu ZT, Warshel A. How Important are Entropic Contributions to Enzyme Catalysis. Proc Natl Acad Sci U S A 2000; 97: 11899-904.

2000

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Alhambra C, Gao J, Corchado JC, Villà J, Truhlar DG. Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction. J Am Chem Soc 1999; 121: 2253-8.

1999

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villà J, Corchado JC, González-Lafont A, Lluch JM, Truhlar DG. Variational Transition State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H+C2H4 -> C2H5. J Phys Chem A 1999; 103: 5061-74.

1999

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

González-Lafont A, Villà J, Lluch JM, Bertrán J, Steckler R, Truhlar DG. Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer. J Phys Chem A 1998; 102: 3420-8.

1998

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villà J, Corchado JC, González-Lafont A, Lluch JM, Truhlar DG. The explanation of deuterium and muonium kinetic isotope effects for a hydrogen atom addition to an olefin. J Am Chem Soc 1998; 120: 12141-2.

1998

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villà J, González-Lafont A, Lluch JM, Truhlar DG. Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4+H -> C2H5: Variable scaling of external correlation energy for association reactions. J Am Chem Soc 1998; 120: 5559-67.

1998

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villà J, Truhlar DG. 3.Variational Transition State Theory without the Minimum-Energy Path. Theor Chem Acc 1997; 97: 317-23

1997

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villà J, González-Lafont A, Lluch JM, Corchado JC, Espinosa-García J. Understanding the activation energy trends for the C2H4+OH -> C2H4OH reaction by using Canonical Variational Transition State Theory. J Chem Phys 1997; 107: 7266-74.

1997

Original articles in indexed journals - Computational Biochemistry and Biophysics > Computational Biochemistry

Villa-Freixa J, Gonzalez-Lafont A, Lluch JM. On kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation. J Phys Chem, 1996; 100: 19389-97

1996