High-energy water sites determine peptide binding affinity and specificity of PDZ domains Posted on September 8, 2015December 13, 2024 by Anonymous
First-Shell Solvation of Ion Pairs: Correction of Systematic Errors in Implicit Solvent Models Posted on September 8, 2015December 13, 2024 by Anonymous
Computational Modeling of the Catalytic Reaction in Triosephosphate Isomerase Posted on September 8, 2015December 13, 2024 by Anonymous
Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding Posted on September 8, 2015December 13, 2024 by Anonymous
A Hierarchical Approach to All-Atom Protein Loop Prediction Posted on September 8, 2015December 13, 2024 by Anonymous
Spirocyclic sulfamides as ‘-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer’s disease: Utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors Posted on September 8, 2015December 13, 2024 by Anonymous
Force Field Validation Using Protein Side Chain Prediction Posted on September 8, 2015December 13, 2024 by Anonymous
Complete Protein Structure Determination Using Backbone Residual Dipolar Couplings and Sidechain Rotamer Predication Posted on September 8, 2015December 13, 2024 by Anonymous
The crystal structure of DehI reveals a new ‘-haloacid dehalogenase fold and active-site mechanism Posted on September 8, 2015December 13, 2024 by Anonymous
Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase Posted on September 8, 2015December 13, 2024 by Anonymous
Substitution of Aminomethyl at the Meta-Position Enhances the Inactivation of O(6)-Alkylguanine-DNA Alkyltransferase by O(6)-Benzylguanine Posted on September 8, 2015December 13, 2024 by Anonymous
Shape Shifting Leads to Small-Molecule Allosteric Drug Discovery Posted on September 8, 2015December 13, 2024 by Anonymous