Search Results for author: Chapin E. Cavender

Found 2 papers, 1 papers with code

Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

5 code implementations • 13 Jul 2023 • Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Chapin E. Cavender, Anika J. Friedman, Michael M. Henry, Hugo MacDermott Opeskin, Christopher R. Iacovella, Arnav M. Nagle, Alexander Matthew Payne, Michael R. Shirts, David L. Mobley, John D. Chodera, Yuanqing Wang

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided drug design.

Drug Discovery

204

Paper
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Structure-Based Experimental Datasets for Benchmarking of Protein Simulation Force Fields

no code implementations • 2 Mar 2023 • Chapin E. Cavender, David A. Case, Julian C. -H. Chen, Lillian T. Chong, Daniel A. Keedy, Kresten Lindorff-Larsen, David L. Mobley, O. H. Samuli Ollila, Chris Oostenbrink, Paul Robustelli, Vincent A. Voelz, Michael E. Wall, David C. Wych, Michael K. Gilson

This review article provides an overview of structurally oriented, experimental datasets that can be used to benchmark protein force fields, focusing on data generated by nuclear magnetic resonance (NMR) spectroscopy and room temperature (RT) protein crystallography.

Benchmarking

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