Assignment of Polar States for Protein Amino Acid Residues Using an Interaction Cluster Decomposition Algorithm and its Application to High Resolution Protein Structure Modeling Posted on September 8, 2015December 13, 2024 by Anonymous
Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations Posted on September 8, 2015December 13, 2024 by Anonymous
Homology models of dipeptidyl peptidases 8 and 9 with a focus on loop predictions near the active site Posted on September 8, 2015December 13, 2024 by Anonymous
Hydration site thermodynamics explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor Posted on September 8, 2015December 13, 2024 by Anonymous
Conformational Changes in Protein Loops and Helices Induced by Post-Translational Phosphorylation Posted on September 8, 2015December 13, 2024 by Anonymous
Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation Posted on September 8, 2015December 13, 2024 by Anonymous
New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor-like repeat A docking site using WaterMap Posted on September 8, 2015December 13, 2024 by Anonymous
Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: Successful in silico prediction of the relative permeabilities of cyclic peptides Posted on September 8, 2015December 13, 2024 by Anonymous
Understanding kinase selectivity through energetic analysis of binding site waters Posted on September 8, 2015December 13, 2024 by Anonymous
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring Posted on September 8, 2015December 13, 2024 by Anonymous
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