An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
Jia X, Wang X, Liu J, Zhang JZ, Mei Y, He X.
Jia X, et al. Among authors: mei y.
J Chem Phys. 2013 Dec 7;139(21):214104. doi: 10.1063/1.4833678.
J Chem Phys. 2013.
PMID: 24320361
Compared with the previous MFCC-CPCM study [Y. Mei, C. G. Ji, and J. Z. H. Zhang, J. Chem. Phys. 125, 094906 (2006)], quantum mechanical (QM) calculation is applied to deal with short-range non-neighboring interactions replacing the classical treatment. ...
Compared with the previous MFCC-CPCM study [Y. Mei, C. G. Ji, and J. Z. H. Zhang, J. Chem. Phys. 125, 094906 (2006)], quantum …