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
✦ LIBER ✦
Fast prediction of hydration free energies from molecular interaction fields
✍ Scribed by Robert Jäger; Stefan M. Kast
- Book ID
- 108488181
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 142 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1093-3263
No coin nor oath required. For personal study only.
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