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Free energy evaluation from molecular dynamics simulations using force fields including electronics polarization

✍ Scribed by T.P. Straatsma; J.A. McCammon


Book ID
107735077
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
583 KB
Volume
177
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


Free energies of hydration from thermody
✍ Helms, Volkhard; Wade, Rebecca C. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 283 KB πŸ‘ 3 views

Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental Ž . Ž . free energies of hydration ⌬G from molecular dynamics MD simulations hydr for a set of small nonpolar and polar organic molecules: propane, cyclop