2 papers
physics.chem-ph2023
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara +11
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is in…
q-bio.BM2023
Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields
Chapin E. Cavender, David A. Case, Julian C. -H. Chen +11
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 ma…