Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening Posted on September 8, 2015December 13, 2024 by Anonymous
A Mixed Quantum Mechanics/Molecular Mechanics (QM/MM) Method for Large-scale Modeling of Chemistry in Protein Environments Posted on September 8, 2015December 13, 2024 by Anonymous
Macrocycle Conformational Sampling with MacroModel Posted on September 8, 2015December 13, 2024 by Anonymous
Mixed ab initio QM/MM Modeling Using Frozen Orbitals and Tests with Alanine Dipeptide and Tetrapeptide Posted on September 8, 2015December 13, 2024 by Anonymous
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field Posted on September 8, 2015December 13, 2024 by Anonymous
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection? Posted on September 8, 2015December 13, 2024 by Anonymous
Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling Posted on September 8, 2015December 13, 2024 by Anonymous
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening Posted on September 8, 2015December 13, 2024 by Anonymous
Mechanistic and Computational Studies on C-N Bond Oxidation in D-Amino Acids Catalyzed by D-Arginine Dehydrogenase Y53F and Y249F (584.4) Posted on September 8, 2015December 13, 2024 by Anonymous
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3′ Posted on September 8, 2015December 13, 2024 by Anonymous
Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models Posted on September 8, 2015December 13, 2024 by Anonymous