Monte Carlo simulations of the hydration
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William L. Jorgensen; Toan B. Nguyen
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Article
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1993
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John Wiley and Sons
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English
β 966 KB
Intermolecular potential functions have been developed for use in computer simulations of substituted benzenes. Previously reported optimized potentials for liquid simulations (OPLS) for benzene and organic functional groups were merged and tested by computing free energies of hydration for toluene,