Abstract:We present a new approach to calculating conformational equilibria in complex molecules, multiplecopy locally enhanced sampling (LES), and apply this approach to the well-known R f β anomeric equilibrium in glucose. Although a variant of this method has been previously applied to protein stability mutations, it is particularly suited to analyze conformational equilibria in molecules such as glucose, with its many OH groups. This methodology allows us to more rapidly calculate complex equilibria both in vacuo a… Show more
scite is a Brooklyn-based startup that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.