𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent

✍ Scribed by Nakano, Hiroshi; Yamamoto, Takeshi


Book ID
111654126
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
887 KB
Volume
136
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Coupled semiempirical quantum mechanics
✍ Cummins, Peter L.; Gready, Jill E. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 240 KB πŸ‘ 2 views

The aqueous solvation free energies of ionized molecules were computed using a coupled quantum mechanical and molecular mechanical Ε½ . QMrMM model based on the AM1, MNDO, and PM3 semiempirical molecular orbital methods for the solute molecule and the TIP3P molecular mechanics model for liquid water.

Molecular simulation of alkyl boronic ac
✍ Xiannong Chen; Libero Bartolotti; Khalid Ishaq; Alexander Tropsha πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 868 KB

## Abstract The alkyl boronic acid moiety is incorporated into many biologically interesting structures. To provide parameters for molecular mechanics and dynamics studies of compounds containing this group, we performed __ab initio__ calculations at the 6‐31G\* level to obtain bond stretching, ben

Quantum mechanical binding free energy c
✍ Victor M. Anisimov; Claudio N. Cavasotto πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 285 KB

## Abstract The accurate and efficient calculation of binding free energies is essential in computational biophysics. We present a linear‐scaling quantum mechanical (QM)‐based end‐point method termed MM/QM‐COSMO to calculate binding free energies in biomolecular systems, with an improved descriptio