Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases Posted on September 8, 2015December 13, 2024 by Anonymous
Prediction of in vitro metabolic stability of calcitriol analogs by QSAR Posted on September 8, 2015December 13, 2024 by Anonymous
Discovery and structure activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors Posted on September 8, 2015December 13, 2024 by Anonymous
Prediction of Drug Solubility from Structure Posted on September 8, 2015December 13, 2024 by Anonymous
A role for hydration in interleukin-2 inducible T-cell kinase (Itk) selectivity Posted on September 8, 2015December 13, 2024 by Anonymous
Prediction of Drug Solubility from Monte Carlo Simulations Posted on September 8, 2015December 13, 2024 by Anonymous
Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water Posted on September 8, 2015December 13, 2024 by Anonymous
Loopholes and missing links in protein modeling Posted on September 8, 2015December 13, 2024 by Anonymous
Ligand binding to protein-binding pockets with wet and dry regions Posted on September 8, 2015December 13, 2024 by Anonymous
A Displaced-Solvent Functional Analysis of Model Hydrophobic Enclosures Posted on September 8, 2015December 13, 2024 by Anonymous
Multiscale Optimization of a Truncated Newton Minimizer and Application to Proteins and Protein-Ligand Complexes Posted on September 8, 2015December 13, 2024 by Anonymous
Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6. Posted on September 8, 2015December 13, 2024 by Anonymous