Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

Journal of the Royal Society Interface

Volumn 5, Issue SUPPL. 3, 2008, Pages

  Senthilkumar, Kittusamy ^a   Mujika, Jon I ^a   Ranaghan, Kara E ^a   Manby, Frederick R ^a   Mulholland, Adrian J ^a   Harvey, Jeremy N ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Amino acids; Biomolecular interaction; Computational; Electron density; Electrostatic interaction; Proteins

Indexed keywords

ATOMS; CHARGE TRANSFER; CHEMICAL ANALYSIS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; HYDROGEN BONDS; MOLECULAR MODELING; POLARIZATION; QUANTUM THEORY;

AMINO-ACIDS; ANALYSIS OF POLARIZATIONS; BIOMOLECULAR INTERACTIONS; COMPUTATIONAL; CONDENSED PHASE; CONDENSED PHASIS; HYDROGEN-BOND FORMATION; MECHANIC MODEL; MOLECULAR MECHANICS METHOD; QUANTUM MECHANICS/MOLECULAR MECHANICS;

CARRIER CONCENTRATION;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPARATIVE STUDY; ELECTRON; HYDROGEN BOND; QUANTUM THEORY;

ELECTRONS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 58749085234     PISSN: 17425689     EISSN: 17425662     Source Type: Journal    
DOI: 10.1098/rsif.2008.0243.focus     Document Type: Article

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