An efficient hybrid explicit/implicit so
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Michael S. Lee; Freddie R. Salsbury Jr.; Mark A. Olson
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Article
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2004
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John Wiley and Sons
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English
โ 307 KB
## Abstract We present a new hybrid explicit/implicit solvent method for dynamics simulations of macromolecular systems. The method models explicitly the hydration of the solute by either a layer or sphere of water molecules, and the generalized Born (GB) theory is used to treat the bulk continuum