Conformational populations of ligand-siz
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Hisashi Okumura; Emilio Gallicchio; Ronald M. Levy
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Article
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2009
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John Wiley and Sons
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English
β 557 KB
## Abstract The use of the replica exchange (RE) molecular dynamics (MD) method for the efficient estimation of conformational populations of ligandβsized molecules in solution is investigated. We compare the computational efficiency of the traditional constant temperature MD technique with that of