Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

Journal of Physics Condensed Matter

Volumn 24, Issue 7, 2012, Pages

  Rudberg, Elias ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CONVERGENCE PROBLEMS; ELECTRONIC STRUCTURE CALCULATIONS; EXPLICIT SOLVENTS; FUNCTIONALS; GAUSSIAN BASIS SETS; HARTREE-FOCK; HARTREE-FOCK EXCHANGES; HOMO-LUMO GAPS; HYBRID DENSITY; HYBRID FUNCTIONALS; POLYPROLINE; PROTEIN DATA BANK; PROTEIN FRAGMENTS; PROTEIN MOLECULES; SELF-CONSISTENCY; SIMPLE POINT CHARGE; SOLVENT MOLECULES; WATER MOLECULE;

AMINO ACIDS; CHARGE DISTRIBUTION; ELECTRONIC STRUCTURE; PROTEINS;

MOLECULES;

PROTEIN; SOLVENT; WATER;

ARTICLE; CHEMISTRY; ELECTRON; NORMAL DISTRIBUTION; PROTEIN DATABASE; QUANTUM THEORY;

DATABASES, PROTEIN; ELECTRONS; NORMAL DISTRIBUTION; PROTEINS; QUANTUM THEORY; SOLVENTS; WATER;

EID: 84856845711     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/7/072202     Document Type: Article

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