An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanicalmolecular mechanical-molecular dynamics method: Application to zwitterionic glycine in aqueous solution

Journal of Chemical Physics

Volumn 137, Issue 2, 2012, Pages

  Takenaka, Norio ^a,b   Kitamura, Yukichi ^a   Koyano, Yoshiyuki ^a,b   Nagaoka, Masataka ^a,b  

^a NAGOYA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PHENOMENAS; CONDENSED SYSTEMS; ELECTRON DISTRIBUTIONS; GLYCINE MOLECULE; HYDRATION NUMBER; HYDRATION STRUCTURE; INDUCED POLARIZATION; MULTISCALE METHOD; MULTISCALES; QUANTUM MECHANICAL; SD METHOD; SOLUTE-SOLVENT INTERACTION; SOLVENT MOLECULES; STATISTICAL SAMPLING; TOTAL ENERGY;

HYDRATION; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; SAMPLING; SOLUTIONS;

AMINO ACIDS;

EID: 84863911676     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4732307     Document Type: Article

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