: A novel method combining the force-field fitting approach and ensemble refinement by the maximum entropy principle is presented. Its formulation allows us to continuously interpolate between these two methods, which can thus be interpreted as two limiting cases. A cross-validation procedure enables us to correctly assess the relative weight of both of them, distinguishing scenarios in which the combined approach is meaningful from those in which either ensemble refinement or force-field fitting separately prevails. The efficacy of their combination is examined for a realistic case study of RNA oligomers. Within the new scheme, molecular dynamics simulations are integrated with experimental data provided by nuclear magnetic resonance measures. We show that force-field corrections are in general superior when applied to the appropriate force-field terms but are automatically discarded by the method when applied to inappropriate force-field terms.

Boosting Ensemble Refinement with Transferable Force-Field Corrections: Synergistic Optimization for Molecular Simulations / Gilardoni, Ivan; Fröhlking, Thorben; Bussi, Giovanni. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 15:5(2024), pp. 1204-1210. [10.1021/acs.jpclett.3c03423]

Boosting Ensemble Refinement with Transferable Force-Field Corrections: Synergistic Optimization for Molecular Simulations

Gilardoni, Ivan;Bussi, Giovanni
2024-01-01

Abstract

: A novel method combining the force-field fitting approach and ensemble refinement by the maximum entropy principle is presented. Its formulation allows us to continuously interpolate between these two methods, which can thus be interpreted as two limiting cases. A cross-validation procedure enables us to correctly assess the relative weight of both of them, distinguishing scenarios in which the combined approach is meaningful from those in which either ensemble refinement or force-field fitting separately prevails. The efficacy of their combination is examined for a realistic case study of RNA oligomers. Within the new scheme, molecular dynamics simulations are integrated with experimental data provided by nuclear magnetic resonance measures. We show that force-field corrections are in general superior when applied to the appropriate force-field terms but are automatically discarded by the method when applied to inappropriate force-field terms.
2024
15
5
1204
1210
https://arxiv.org/abs/2311.13532
Gilardoni, Ivan; Fröhlking, Thorben; Bussi, Giovanni
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/136390
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