biostudies-literatureStroet MBundesministerium f?r Digitalisierung und WirtschaftsstandortChristian Doppler Forschungsgesellschaft?sterreichische Nationalstiftung f?r Forschung, Technologie und EntwicklungAustralian Research Data CommonsAustralian Research Council4602-4620https://www.ebi.ac.uk/biostudies/studies/S-EPMC11103706biostudies-literatureUnknown128(19)Molecular dynamics simulations depend critically on the quality of the force field used to describe the interatomic interactions and the extent to which it has been validated for use in a specific application. Using a curated test set of 52 high-resolution structures, 39 derived from X-ray diffraction and 13 solved using NMR, we consider the extent to which different parameter sets of the GROMOS protein force field can be distinguished based on comparing a range of structural criteria, including the number of backbone hydrogen bonds, the number of native hydrogen bonds, polar and nonpolar solvent-accessible surface area, radius of gyration, the prevalence of secondary structure elements, <i>J</i>-coupling constants, nuclear Overhauser effect (NOE) intensities, positional root-mean-square dThe journal of physical chemistry. BOn the Validation of Protein Force Fields Based on Structural Criteria.PMC11103706DP150101097DP723DP180101421Malde AKStroet Mvan den Bergen GMark AESykacek PSetz MLee TOostenbrink CfalseOn the Validation of Protein Force Fields Based on Structural Criteria.Molecular dynamics simulations depend critically on the quality of the force field used to describe the interatomic interactions and the extent to which it has been validated for use in a specific application. Using a curated test set of 52 high-resolution structures, 39 derived from X-ray diffraction and 13 solved using NMR, we consider the extent to which different parameter sets of the GROMOS protein force field can be distinguished based on comparing a range of structural criteria, including the number of backbone hydrogen bonds, the number of native hydrogen bonds, polar and nonpolar solvent-accessible surface area, radius of gyration, the prevalence of secondary structure elements, <i>J</i>-coupling constants, nuclear Overhauser effect (NOE) intensities, positional root-mean-square d2024-01-01T00:00:00Z2024 May2026-06-02T10:28:23.352Z2026-05-26T03:06:47.286ZS-EPMC111037063871137310.1021/acs.jpcb.3c08469