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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
