Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

International Journal of Quantum Chemistry

Volumn 107, Issue 6, 2007, Pages 1390-1395

  Rasmussen, Thomas D ^a   Ren, Pengyu ^b   Ponder, Jay W ^c   Jensen, Frank ^a  

^a UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^b The University of Texas at Austin   (United States)

^c WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

Conformations; Force field; Polarization

Indexed keywords

CONFORMATIONS; ELECTROMAGNETIC WAVE POLARIZATION; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

CONFORMATIONAL ENERGY; FORCE FIELD; MULTIPOLE MOMENTS; PARTIAL CHARGES;

ELECTRON ENERGY LEVELS;

EID: 33947591301     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21278     Document Type: Article

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