Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

Chemical Reviews

Volumn 116, Issue 9, 2016, Pages 5301-5337

  Christensen, Anders S ^a   Kubař, Tomáš ^b   Cui, Qiang ^a   Elstner, Marcus ^b  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; DENSITY FUNCTIONAL THEORY; HARTREE APPROXIMATION; IONS; MOLECULAR BIOLOGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

AB INITIO CALCULATIONS; BIO-CHEMICAL APPLICATIONS; COMPLEX MOLECULAR SYSTEMS; CONFORMATIONAL SAMPLINGS; LINEAR SCALING ALGORITHM; NON-COVALENT INTERACTION; QUANTUM MECHANICAL METHOD; QUANTUM-CHEMICAL METHODS;

NUMERICAL METHODS;

LIGAND; METAL; PEPTIDE; PROTEIN; WATER;

ALGORITHM; CHEMISTRY; QUANTUM THEORY;

ALGORITHMS; LIGANDS; METALS; PEPTIDES; PROTEINS; QUANTUM THEORY; WATER;

EID: 84969622308     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/acs.chemrev.5b00584     Document Type: Review

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