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Development of a Quantum Mechanics-Based Free-Energy Perturbation Method: Use in the Calculation of Relative Solvation Free Energies

โœ Scribed by Reddy, M. Rami; Singh, U. C.; Erion, Mark D.

Book ID
119994478
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
33 KB
Volume
126
Category
Article
ISSN
0002-7863

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๐Ÿ“œ SIMILAR VOLUMES

Ab initio quantum mechanics-based free e
Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies
โœ M. Rami Reddy; U. C. Singh; Mark D. Erion ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 111 KB

## 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/MMโ€based FEP met

Calculation of relative solvation free e
Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length
โœ Reddy, M. Rami; Erion, Mark D. ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 212 KB ๐Ÿ‘ 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

Calculation of relative free energy diff
Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study
โœ Mark D. Erion; M. Rami Reddy ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 838 KB

The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ