Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulation Posted on March 9, 2016January 7, 2025 by Anonymous
Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptor’ (PDGF-R’) Guided by Water Thermodynamics Posted on January 21, 2016January 7, 2025 by Anonymous
Water Networks Contribute to Enthalpy/Entropy Compensation in Protein-Ligand Binding Posted on January 21, 2016January 7, 2025 by Anonymous
The role of the active site solvent in the thermodynamics of factor Xa-ligand binding Posted on January 21, 2016January 7, 2025 by Anonymous
Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1 Posted on December 17, 2015January 7, 2025 by Anonymous
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins Posted on December 16, 2015January 7, 2025 by Anonymous
Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins Posted on December 15, 2015January 7, 2025 by Anonymous
Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model Posted on December 10, 2015January 7, 2025 by Anonymous
Accurate Binding Free Energy Predictions in Fragment Optimization Posted on November 24, 2015January 7, 2025 by Anonymous
Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer and Doping Posted on September 8, 2015January 7, 2025 by Anonymous
cis-{Pt(NH3)2(L)}2+/+ (L = Cl, H2O, NH3) Binding to Purines and CO: Does π-Back-Donation Play a Role? Posted on September 8, 2015January 7, 2025 by Anonymous
Kinetics and thermodynamics of H. transfer from (eta5-C5R5)Cr(CO)3H (R = Ph, Me, H) to methyl methacrylate and styrene Posted on September 8, 2015January 7, 2025 by Anonymous