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The Role of Bonded Terms in Free Energy Simulations. 2. Calculation of Their Influence on Free Energy Differences of Solvation

✍ Scribed by Boresch, Stefan; Karplus, Martin

Book ID
120082246
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
179 KB
Volume
103
Category
Article
ISSN
1089-5639

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Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length
✍ Reddy, M. Rami; Erion, Mark D. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 212 KB πŸ‘ 2 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