Significant reduction in errors associated with non-bonded contacts in protein crystal structures: Automated all-atom refinement with PrimeX Posted on September 8, 2015December 13, 2024 by Anonymous
Molecular Mechanics Calculations as Predictors of Enantioselectivity for Chiral Nucleophile Catalyzed Reactions Posted on September 8, 2015December 13, 2024 by Anonymous
Docking performance of the Glide program as evaluated on the Astex and DUD datasets: A complete set of Glide SP results and selected results for a new scoring function integrating WaterMap and Glide Posted on September 8, 2015December 13, 2024 by Anonymous
Toward Computing Relative Configurations: 16-epi-Latrunculin B, a New Stereoisomer of the Actin Polymerization Inhibitor Latrunculin B Posted on September 8, 2015December 13, 2024 by Anonymous
Application of the Frozen Atom Approximation to the GB/SA Continuum Model for Solvation Free Energy Posted on September 8, 2015December 13, 2024 by Anonymous
Chemosensors for the Marine Toxin Saxitoxin Posted on September 8, 2015December 13, 2024 by Anonymous
Reproducing the Conformations of Protein-bound Ligands: A Critical Evaluation of Several Popular Conformational Searching Tools Posted on September 8, 2015December 13, 2024 by Anonymous
Conformationally Restricted Homotryptamines. Part 7: 3-cis-(3-Aminocyclopentyl)indoles As Potent Selective Serotonin Reuptake Inhibitors Posted on September 8, 2015December 13, 2024 by Anonymous
Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field Posted on September 8, 2015December 13, 2024 by Anonymous
Fully Flexible Low-Mode Docking: Application to Induced Fit in HIV Integrase Posted on September 8, 2015December 13, 2024 by Anonymous
Hessian-Free Low-Mode Conformational Search for Large-Scale Protein Loop Optimization: Application to c-jun N-Terminal Kinase JNK3 Posted on September 8, 2015December 13, 2024 by Anonymous
Novel Agouti-Related-Protein-Based Melanocortin-1 Receptor Antagonist Posted on September 8, 2015December 13, 2024 by Anonymous