Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson-Boltzmann equation

Chemical Physics Letters

Volumn 500, Issue 1-3, 2010, Pages 116-119

  Watanabe, Hirofumi ^a,b   Okiyama, Yoshio ^c   Nakano, Tatsuya ^b,c,d   Tanaka, Shigenori ^a,b  

^a KOBE UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^d NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL TIME; ENERGY CALCULATION; ESTROGEN RECEPTOR; FRAGMENT MOLECULAR ORBITAL; LARGE BIOMOLECULES; POISSON-BOLTZMANN EQUATIONS; PRACTICAL SYSTEMS; SOLVATION EFFECT; SOLVATION FREE ENERGIES;

AMINO ACIDS; BOLTZMANN EQUATION; DRUG PRODUCTS; MOLECULAR MODELING; MOLECULAR ORBITALS; SOLVATION;

POISSON EQUATION;

EID: 78649965861     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.10.017     Document Type: Article

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