A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution Posted on July 13, 2017December 10, 2024 by Anonymous
Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery Posted on June 21, 2017December 10, 2024 by Anonymous
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments Posted on June 15, 2017December 10, 2024 by Anonymous
A Critical Review of Validation, Blind Testing, and Real-World Use of Alchemical Protein-Ligand Binding Free Energy Calculations Posted on June 15, 2017December 10, 2024 by Anonymous
Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action Posted on May 16, 2017December 10, 2024 by Anonymous
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories Posted on May 16, 2017December 10, 2024 by Anonymous
Adverse Drug Reactions Triggered by’the Common HLA-B*57:01 Variant: A Molecular Docking Study Posted on March 29, 2017December 10, 2024 by Anonymous
Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations Posted on March 29, 2017December 10, 2024 by Anonymous
Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability-Large-Scale Validation of MD-Based Relative Free Energy Calculations Posted on March 29, 2017December 10, 2024 by Anonymous
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors Posted on March 15, 2017December 10, 2024 by Anonymous
Identification of Novel Fluorescent Probes Preventing PrPSc Replication in Prion Diseases Posted on February 15, 2017December 10, 2024 by Anonymous
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups Posted on December 20, 2016December 10, 2024 by Anonymous