Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules

Journal of Physics Condensed Matter

Volumn 25, Issue 15, 2013, Pages

  Lever, Greg ^a   Cole, Daniel J ^a,b   Hine, Nicholas D M ^c   Haynes, Peter D ^c   Payne, Mike C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b YALE UNIVERSITY   (United States)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SYSTEM; ELECTRONIC TRANSPORT; ENERGY DIFFERENCES; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; PRACTICAL SOLUTIONS; PROTEIN MOLECULES; PROTEIN SYSTEM;

DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; MOLECULAR ORBITALS;

PROTEINS;

PROTEIN; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PROTEIN CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY;

MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; QUANTUM THEORY; STATIC ELECTRICITY; WATER;

EID: 84875668725     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/15/152101     Document Type: Article

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