𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation

✍ Scribed by Polyak, Iakov; Benighaus, Tobias; Boulanger, Eliot; Thiel, Walter

Book ID
120930387
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
872 KB
Volume
139
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

πŸ“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
✍ M. Rami Reddy; U. C. Singh; Mark D. Erion πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 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/MM‐based FEP met