A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): application to highly solvent-dependent reactions.
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| Title: | A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): application to highly solvent-dependent reactions. |
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| Authors: | Hori K; Division of Material Science, Graduate School of Science and Engineering, Yamaguchi University, Ube, Yamaguchi, Japan. kenji@yamaguchi-u.ac.jp, Yamaguchi T, Uezu K, Sumimoto M |
| Source: | Journal of computational chemistry [J Comput Chem] 2011 Apr 15; Vol. 32 (5), pp. 778-86. Date of Electronic Publication: 2010 Nov 04. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Wiley Country of Publication: United States NLM ID: 9878362 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-987X (Electronic) Linking ISSN: 01928651 NLM ISO Abbreviation: J Comput Chem Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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