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Book Review: Free Energy Calculations in Rational Drug Design. Edited by M. Rami Reddy and Mark D. Erion

โœ Scribed by Volkhard Helms


Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
33 KB
Volume
41
Category
Article
ISSN
0044-8249

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Calculation of relative solvation free e
โœ Reddy, M. Rami; Erion, Mark D. ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 212 KB ๐Ÿ‘ 1 views

Molecular dynamics MD simulations in conjunction with the thermodynamic cycle perturbation approach has been used to calculate relative solvation free energies for acetone to acetaldehyde, acetone to pyruvic acid, acetone to 1,1,1-trifluoroacetone, acetone to 1,1,1-trichloroacetone, acetone to 2,3-b