Continuum solvation of large molecules described by QM/MM: A semi-iterative implementation of the PCM/EFP interface

Theoretical Chemistry Accounts

Volumn 109, Issue 2, 2003, Pages 71-84

  Li, Hui ^a   Pomelli, Christian S ^b   Jensen, Jan H ^a  

^a E11 SSH   (United States)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

Continuum solvation; Polarized continuum model; Protein; Quantum mechanics molecular mechanics

Indexed keywords

ANALYTICAL ERROR; ARTICLE; CALCULATION; CHEMICAL INTERACTION; CRYSTAL STRUCTURE; ELECTRIC POTENTIAL; MODEL; MOLECULAR MECHANICS; POLARIZATION; QUANTUM MECHANICS; SOLVATION;

EID: 0038755996     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0427-x     Document Type: Article

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