SCOPUS 정보 검색 플랫폼

Volumn 134, Issue 3, 2011, Pages

A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin

(5) Nagata, Takeshi a,b Fedorov, Dmitri G a Sawada, Toshihiko a,c Kitaura, Kazuo a,d Gordon, Mark S b

a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST (Japan)

b IOWA STATE UNIVERSITY (United States)

c JAPAN SCIENCE AND TECHNOLOGY AGENCY (Japan)

d KYOTO UNIVERSITY (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHIGNOLIN; EFFECTIVE FRAGMENT POTENTIALS; FRAGMENT MOLECULAR ORBITAL METHODS; GAS-PHASE STRUCTURES; GEOMETRY OPTIMIZATION; NEUTRAL STRUCTURES; NMR STRUCTURES; OPTIMIZED GEOMETRIES; PROTEIN DATA BANK; SECOND ORDERS; WATER LAYERS;

GAS HYDRATES; HYDRATION; MOLECULAR MODELING; MOLECULAR ORBITALS; OPTIMIZATION; REACTION KINETICS;

GEOMETRY;

CHIGNOLIN; GLYCYL GLYCYL GLYCYL GLYCINE; GLYCYL-GLYCYL-GLYCYL-GLYCINE; OLIGOPEPTIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; SOLUBILITY;

MODELS, MOLECULAR; OLIGOPEPTIDES; QUANTUM THEORY; SOLUBILITY;

EID: 79551619581 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.3517110 Document Type: Article

Times cited : (48)

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