Technique for incorporating the density functional Hessian into the geometry optimization of biomolecules, solvated molecules, and large floppy molecules

Journal of Chemical Physics

Volumn 120, Issue 18, 2004, Pages 8379-8388

  Chang, R ^a   Barile, P A ^a   Maslen, P E ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); HARTREE-FOCK EXCHANGE; QUANTUM CHEMISTRY; SOLVATION CHEMISTRY; TAYLOR SERIES;

ALGORITHMS; APPROXIMATION THEORY; BIOCHEMISTRY; CARRIER CONCENTRATION; EIGENVALUES AND EIGENFUNCTIONS; ITERATIVE METHODS; LAGRANGE MULTIPLIERS; MATHEMATICAL MODELS; MATRIX ALGEBRA; OPTIMIZATION; OSCILLATIONS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; VECTORS;

MOLECULAR DYNAMICS;

PACLITAXEL;

ALGORITHM; ARTICLE; BIOCHEMISTRY; CHEMICAL MODEL; CHEMISTRY; DRUG DESIGN; ELECTRON; HYDROGEN BOND; METHODOLOGY; PHYSICAL CHEMISTRY; THEORETICAL MODEL;

ALGORITHMS; BIOCHEMISTRY; CHEMISTRY, PHARMACEUTICAL; CHEMISTRY, PHYSICAL; DRUG DESIGN; ELECTRONS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, THEORETICAL; PACLITAXEL;

EID: 2542427571     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1683093     Document Type: Article

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