3 papers
physics.chem-ph2026
Automated optimization of force field parameters against ensemble-averaged measurements with Bayesian Inference of Conformational Populations
Robert M. Raddi, Vincent A. Voelz
Accurate force fields are essential for reliable molecular simulations. These models are refined against quantum mechanical calculations and experimental measurements, which are su…
physics.bio-ph2025
Automatic Forward Model Parameterization with Bayesian Inference of Conformational Populations
Robert M. Raddi, Tim Marshall, Vincent A. Voelz
To quantify how well theoretical predictions of structural ensembles agree with experimental measurements, we depend on the accuracy of forward models. These models are computation…
q-bio.BM2025
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…