A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals

Journal of Chemical Physics

Volumn 129, Issue 15, 2008, Pages

  Biswas, P K ^a   Gogonea, Valentin ^b,c  

^a Tougaloo College   (United States)

^b CLEVELAND STATE UNIVERSITY   (United States)

^c LERNER RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; CHARGE DENSITY; HAMILTONIANS; HYDROGEN; HYDROGEN SULFIDE; IONIZATION OF LIQUIDS; IONIZATION POTENTIAL; METHOD OF MOMENTS; POLARIZATION; PORPHYRINS;

AB INITIO; ANALYTICAL EXPRESSIONS; ENERGY MINIMIZATIONS; EXPANSION COEFFICIENTS; FIELD MODELS; FULLY POLARIZED; INTERACTION ENERGIES; MATHEMATICAL FORMULATIONS; MECHANICAL HAMILTONIANS; MUTUAL POLARIZATIONS; PARTIAL WAVES; POINT CHARGES; POLARIZABILITY; QM/MM SIMULATIONS; TETRAHYDROBIOPTERIN; WATER DIMERS;

MOLECULAR MECHANICS;

5,6,7,8-TETRAHYDROBIOPTERIN; BIOPTERIN; CYTOCHROME P450; DRUG DERIVATIVE; HYDROGEN SULFIDE; TETRAHYDROBIOPTERIN; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; DIMERIZATION; METABOLISM; QUANTUM THEORY; THERMODYNAMICS;

BIOPTERIN; CYTOCHROME P-450 ENZYME SYSTEM; DIMERIZATION; HYDROGEN SULFIDE; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 54849423284     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2992527     Document Type: Article

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