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Calculation of free energy for molecular crystals by thermodynamic integration

✍ Scribed by Baez, Luis; Clancy, Paulette

Book ID
126790998
Publisher
Taylor and Francis Group
Year
1995
Tongue
English
Weight
736 KB
Volume
86
Category
Article
ISSN
0026-8976

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πŸ“œ SIMILAR VOLUMES

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Free energy difference calculations by thermodynamic integration: Difficulties in obtaining a precise value
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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