One-Step Perturbation Methods for Solvation Free Energies of Polar Solutes
β Scribed by Pitera, Jed W.; van Gunsteren, Wilfred F.
- Book ID
- 126146523
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 139 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0022-3654
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## Abstract A free energy perturbation (FEP) method was developed that uses __ab initio__ quantum mechanics (QM) for treating the solute molecules and molecular mechanics (MM) for treating the surroundings. Like our earlier results using AM1 semi empirical QMs, the __ab initio__ QM/MMβbased FEP met
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