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Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model

✍ Scribed by Kaminski, George; Duffy, Erin M.; Matsui, Tooru; Jorgensen, William L.

Book ID
115472003
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
738 KB
Volume
98
Category
Article
ISSN
0022-3654

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## Abstract We calculated the free energy of solvation of the neutral analogs of 18 amino acid side‐chains (not including glycine and proline) using the OPLS all‐atom force field in TIP4P water, SPC water, and cyclohexane by molecular dynamics simulation and thermodynamic integration. The average u