The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method [1] that takes advantage of the adaptive nature of well-tempered metadynamics to build bias potentials that compensate free-energy barriers. The biasing potentials are built combining concurrent low-dimensional metadynamics protocols so as to be usable on a very large number of CVs. Multiple replicas are then used so as to smoothly interpolate between a highly biased, ergodic simulation, and an unbiased one. Using this method, free-energy barriers of individual collective variables are significantly reduced compared with simple force-field scaling. The introduced methodology is very flexible and allows adaptive bias potentials to be self-consistently constructed for a large number of simple collective variables. The method is tested on alanine dipeptide and applied to the difficult problem of conformational sampling of RNA tetranucleotides.<br/><br/>(1) Gil-Ley, A.; Bussi, G. J. Chem. Theory Comput. 2015, 11, 1077–1085.

Enhanced conformational sampling using replica exchange with collective-variable tempering

251st National Meeting (2016)

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