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

Original articles in indexed journals - Genome Bioinformatics

Thomson T, Lozano JJ, Carrió R, Serras F, Loukili N, Valeri M, Cormand B, del Río MP, Abril JF, Burset M, Sancho E, Merino J, Macaya A, Corominas M, Guigó R. Fusion of the human gene for the polyubiquitination co-effector uev-1 with kua, a newly identified gene.Genome Res 2000; 10:1743-56.

2000