## 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
Relative Solvation Free Energies Calculated Using Explicit Solvent
β Scribed by Atul Agarwal; Frank K. Brown; M. Rami Reddy
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 57 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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