Large-scale DFT calculations in implicit solvent - A case study on the T4 lysozyme L99A/M102Q protein

International Journal of Quantum Chemistry

Volumn 113, Issue 6, 2013, Pages 771-785

  Dziedzic, Jacek ^a,c   Fox, Stephen J ^a   Fox, Thomas ^b   Tautermann, Christofer S ^b   Skylaris, Chris Kriton ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

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

^c GDANSK UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

DFT; implicit solvent; ONETEP

Indexed keywords

BIOMOLECULAR SIMULATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DFT CALCULATION; DIELECTRIC CONTINUUM; DIRECT SOLUTION; ELECTRONIC DENSITY; FIRST PRINCIPLES ELECTRONIC STRUCTURE; IMPLICIT SOLVATION MODELS; IMPLICIT SOLVENTS; ISO SURFACE; LINEAR-SCALING; MOLECULAR CHARGE; NONHOMOGENEOUS POISSON; NUMERICAL PARAMETERS; ONETEP; OPTIMAL CHOICE; POINT OF VIEWS; PROTEIN-LIGAND COMPLEXES; REACTION FIELDS; REAL-SPACE; SOLVATION ENERGY; SOLVATION MODELS; SOLVENT MODEL; T4 LYSOZYME;

BINDING ENERGY; COMPLEXATION; ELECTRONIC STRUCTURE; ENZYMES; MODELS; OPTIMIZATION; POISSON EQUATION; PROTEINS; SOLVATION; SOLVENTS;

DENSITY FUNCTIONAL THEORY;

EID: 84873720781     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24075     Document Type: Article

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