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Hydration of substituted benzenes. Experimental studies and relationship with lipophilicity

✍ Scribed by ROTHLISBERGER, T; TESTA, B; VANDEWATERBEEMD, H; CARRUPT, P


Book ID
123212089
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
329 KB
Volume
51
Category
Article
ISSN
0378-5173

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Monte Carlo simulations of the hydration
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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,