The computational costs associated with performing molecular dynamics (MD) simulations are still somewhat prohibitive and therefore limit the time and length scales that can be currently achieved. One approach to overcoming the limited size and duration of a simulation is to reduce the amount of detail when representing a system of interest, generally termed "coarse-graining". An alternative approach is via more efficient sampling methods that offer an enhanced search of a complex multidimens...Expand abstract
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Improved sampling for simulations of interfacial membrane proteins: application of generalized shadow hybrid Monte Carlo to a peptide toxin/bilayer system.
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