Structure optimization via free energy gradient method: application to glycine zwitterion in aqueous solution

Journal of Chemical Physics

Volumn 113, Issue 9, 2000, Pages 3519-3524

  Okuyama Yoshida, Naoto ^a,d   Kataoka, Ken ^a,d   Nagaoka, Masataka ^a,b   Yamabe, Tokio ^a,c  

^a INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

^d DAICEL CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; ENTHALPY; ENTROPY; HYDROGEN BONDS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; SOLUTIONS; STATISTICAL MECHANICS; TEMPERATURE;

FREE ENERGY GRADIENT METHOD; GLYCINE ZWITTERION; MOLECULAR ORBITAL THEORY; REFERENCE INTERACTION SITE MODEL; SELF CONSISTENT REACTION FIELD; STATISTICAL MECHANICAL INTEGRAL EQUATIONS;

FREE ENERGY;

EID: 0034269356     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1287785     Document Type: Article

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