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Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

โœ Scribed by Maciel, Cleiton; Malaspina, Thaciana; Fileti, Eudes E.


Book ID
120477256
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
941 KB
Volume
116
Category
Article
ISSN
0022-3654

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Free energies of hydration from thermody
โœ Helms, Volkhard; Wade, Rebecca C. ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 283 KB ๐Ÿ‘ 3 views

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