Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

Chemical Physics Letters

Volumn 445, Issue 4-6, 2007, Pages 331-339

  Gao, Qi ^a   Yokojima, Satoshi ^b   Kohno, Toshiyuki ^c   Ishida, Toyokazu ^d   Fedorov, Dmitri G ^d   Kitaura, Kazuo ^d   Fujihira, Masamichi ^a   Nakamura, Shinichiro ^b  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c MITSUBISHI KAGAKU INSTITUTE OF LIFE SCIENCES   (Japan)

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

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; COMPUTATIONAL METHODS; GAGES;

BIOMOLECULAR SYSTEMS; CHEMICAL SHIFT CALCULATIONS; ELECTROSTATIC ENVIRONMENTS; GAUGE TRANSFORMATIONS; LARGE SYSTEMS;

MOLECULAR ORBITALS;

EID: 34548382176     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.07.103     Document Type: Article

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