Original articles in indexed journals - Integrative Biomedical Informatics

Martín-Baranera M, Sancho JJ, Sanz F. Controlling for change agreement in the validation of medical expert sistems with no gold standard. PNEUMON-IA and RENOIR revisited. Comput Boimed Res 2000; 33(6): 380-97.

2000

Original articles in indexed journals - PharmacoInformatics

Pastor M, Cruciani G, Haaksma EEJ, Fox T, Kastenholz MA. GRID/CPCA: A new computational tool to design selective ligands. J Med Chem 2000; 43: 3033-44.

2000

Original articles in indexed journals - PharmacoInformatics

Pastor M, Cruciani G, McLay I, Pickett S, Clementi S. Grid Independent Descriptors (GRIND). A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors. J Med Chem 2000; 43: 3233-43

2000

Original articles in indexed journals - PharmacoInformatics

Cruciani G, Pastor M, Guba W. VolSurf: a new tool for the pharmacokinetic optimization of lead compounds. Eur J Pharm Sci 2000; 11 (2): S29-39.

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

Original articles in indexed journals - Computational Biochemistry

Villà J, Bentzien J, Gonzàlez-Lafont A, Lluch JM, Bertran J, Warshel A. Effective Way of Modeling Chemical Catalysis: an Empirical Valence Bond Picture of the Role of Solvent and Catalyst in Alkylation Reactions. J Comput Chem 2000; 21: 607-25.

2000

Original articles in indexed journals - Computational Biochemistry

Strajbl M, Sham YY, Villà J, Chu ZT, Warshel A. Calculations of Activation Entropies of Chemical Reactions in Solution. J Phys Chem B 2000; 104: 4578-84.

2000

Original articles in indexed journals - Computational Biochemistry

Glennon TM, Villà J, Warshel A. How Does GAP Catalyze the GTPase Reaction of Ras?: A Computer Simulation Study. Biochemistry 2000; 39: 9641-51.

2000

Original articles in indexed journals - 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

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