화학공학소재연구정보센터
Chemical Physics Letters, Vol.635, 86-92, 2015
Extension of the fragment molecular orbital method to treat large open-shell systems in solution
The analytic energy gradient is developed for open-shell fragment molecular orbital methods (FMO) interfaced with the polarizable continuum model. A pair interaction energy decomposition analysis, spin density and atomic spin populations are also developed. The accuracy is tested on a polypeptide oxidation reaction in solution, comparing three isomers. FMO is applied to study the spin density distribution and radical stabilization of the doublet state of the ribonucleotide reductase in solution, containing 11 536 atoms. (C) 2015 Elsevier B.V. All rights reserved.