Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures

Journal of Physical Chemistry B

Volumn 118, Issue 50, 2014, Pages 14612-14626

  Goerigk, Lars ^a   Collyer, Charles A ^b   Reimers, Jeffrey R ^c,d  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

^c SHANGHAI UNIVERSITY   (China)

^d UNIVERSITY OF TECHNOLOGY SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DISPERSIONS; ERRORS; MOLECULAR PHYSICS; PHASE EQUILIBRIA; PROTEINS; QUANTUM CHEMISTRY; STRUCTURAL OPTIMIZATION;

CARTESIAN COORDINATE; CHEMICAL OPTIMIZATIONS; CONVERGENCE BEHAVIORS; FUTURE APPLICATIONS; HARTREE-FOCK THEORY; QUANTUM-CHEMICAL METHODS; ROOT-MEAN SQUARE DEVIATION; SUPERPOSITION ERRORS;

X RAY CRYSTALLOGRAPHY;

LYSOZYME; PROTEIN;

CHEMICAL STRUCTURE; CHEMISTRY; PROTEIN CONFORMATION; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; MURAMIDASE; PROTEIN CONFORMATION; PROTEINS; QUANTUM THEORY;

EID: 84918826463     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp510148h     Document Type: Article

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