Direct derivation of van der Waals force field parameters from quantum mechanical interaction energies

Journal of Physical Chemistry B

Volumn 107, Issue 35, 2003, Pages 9601-9609

  Bordner, A J ^a   Cavasotto, C N ^a,b   Abagyan, R A ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b MOLSOFT LLC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CONFORMATIONS; CRYSTAL STRUCTURE; DIMERS; ENTHALPY; INTERFACIAL ENERGY; NUMERICAL ANALYSIS; QUANTUM THEORY; SUBLIMATION; VAN DER WAALS FORCES; X RAY DIFFRACTION ANALYSIS;

INTRAMOLECULAR CONFORMATIONAL ENERGY; QUANTUM MECHANICAL INTERACTION ENERGIES; SYSTEMATIC ERROR; VIRTUAL LIGAND SCREENING;

MOLECULAR DYNAMICS;

EID: 0141451877     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034164o     Document Type: Article

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