Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

Journal of Chemical Physics

Volumn 135, Issue 22, 2011, Pages

  Fox, Stephen J ^a   Pittock, Chris ^a   Fox, Thomas ^b   Tautermann, Christofer S ^b   Malcolm, Noj ^c   Skylaris, Chris Kriton ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

^c Accelrys Limited UK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SIMULATION; CHARGED SPECIES; COMPUTATIONAL COSTS; ELECTRONIC DENSITY; ENTIRE SYSTEM; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FORCE FIELDS; INTERACTION ENERGIES; QUANTUM SYSTEM; QUANTUM-MECHANICAL CALCULATION; SIMULATED SYSTEM;

BIOMOLECULES; CHARGE DISTRIBUTION; ELECTROSTATICS; FUNCTIONAL GROUPS; LIGANDS; QUANTUM ELECTRONICS; QUANTUM OPTICS;

DENSITY FUNCTIONAL THEORY;

ASPARTIC ACID; LIGAND; LYSOZYME; SOLVENT; WATER;

ARTICLE; BACTERIOPHAGE T4; CHEMISTRY; ENZYMOLOGY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

ASPARTIC ACID; BACTERIOPHAGE T4; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MURAMIDASE; PROTEIN CONFORMATION; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY; THERMODYNAMICS; WATER;

EID: 83755186601     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3665893     Document Type: Article

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