50 citations · 56 across the 2 of their papers we have counts for
2 papers
q-bio.BM2023★ 6 cited
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…
physics.chem-ph2021★ 50 cited
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network / Molecular Mechanics Simulations
Bettina Lier, Peter Poliak, Philipp Marquetand +2
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system…