Showing results (11-20 of 22) with videos related to
Sort By:
Pageof 3
Journal of Chemical Information and Modeling|February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug DesignVytautas Gapsys, David F Hahn, Gary Tresadern, et al.Journal of Chemical Information and Modeling|July 16, 2026
Benchmarking Docking Protocols on Predicting Alternative Binding ModesAlžbeta Kubincová, Süleyman Selim Çinaroǧlu, Jianna Ongsioco, et al.Journal of Chemical Information and Modeling|June 30, 2025
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy AccuracySudarshan Behera, David F Hahn, Carter J Wilson, et al.Chemmedchem|October 14, 2022
Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking MethodsMarko Breznik, Yunhui Ge, Joseph P Bluck, et al.Journal of Chemical Theory and Computation|November 24, 2020
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated HaloalkanesMarina P Oliveira, Maurice Andrey, Salomé R Rieder, et al.The Journal of Physical Chemistry. B|February 20, 2025
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical IntermediatesLinde Schoenmaker, Daan A Jiskoot, Jenke Scheen, et al.Journal of Chemical Theory and Computation|July 24, 2023
Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies ApproachHannah M Baumann, Eric Dybeck, Christopher L McClendon, et al.Living Journal of Computational Molecular Science|November 16, 2022
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1]David F Hahn, Christopher I Bayly, Hannah E Bruce Macdonald, et al.Living Journal of Computational Molecular Science|August 30, 2021
Best Practices for Alchemical Free Energy Calculations [Article v1.0]Antonia S J S Mey, Bryce K Allen, Hannah E Bruce Macdonald, et al.Journal of Chemical Information and Modeling|November 26, 2022
Collaborative Assessment of Molecular Geometries and Energies from the Open Force FieldLorenzo D'Amore, David F Hahn, David L Dotson, et al.Pageof 3