Abstract:Conformational sampling is fundamentally important for simulating complex bio-molecular systems. Generalized-ensemble algorithm, especially the temperature replica-exchange molecular dynamics method (REMD), is one of the widely used methods to explore structures of bio-molecules. Most temperature REMD simulations have focused on soluble proteins rather than membrane proteins or lipid bilayers, because explicit membranes do not keep their structural integrity at high temperature. Here, we propose a new generali… Show more
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