A fast method for calculating geometry-dependent net atomic charges for polypeptides

Journal of Physical Chemistry B

Volumn 105, Issue 17, 2001, Pages 3624-3634

  Cho, Kwang Hwi ^a   Kang, Young Kee ^b   No, Kyoung Tai ^c,d   Scheraga, Harold A ^a  

^a Department of Obstetrics Gynecology   (United States)

^b Chungbuk National University   (South Korea)

^c Soongsil University   (South Korea)

^d Department of Chemistry and Research   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; CHARGE DENSITY; CHARGE DISTRIBUTION; DIPOLE MOMENTS; ELECTRON DISTRIBUTION; ELECTROSTATIC POTENTIALS; GEOMETRY-DEPENDENT ATOMIC CHARGES; MOLECULAR ORBITAL CALCULATIONS; MOLECULAR SIMULATION; PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY;

AMINO ACIDS; CALCULATIONS; CHARGE TRANSFER; COMPUTER SIMULATION; CONFORMATIONS; GEOMETRY; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; QUANTUM THEORY;

POLYPEPTIDES;

EID: 0037013378     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0023213     Document Type: Article

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