1998
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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

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