Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation

Journal of Physical Chemistry B

Volumn 109, Issue 19, 2005, Pages 9799-9809

  Khandogin, Jana ^a   Gregersen, Brent A ^a   Thiel, Walter ^b   York, Darrin M ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY ELEMENT METHOD; COMPUTER SIMULATION; DISSOCIATION; ENZYMES; MATHEMATICAL MODELS; OPTIMIZATION; PHOSPHATES; SCREENING;

BIOLOGICAL REACTIONS; POTENTIAL ENERGY SURFACES (PES); RIBOZYMES; SOLVATION;

MOLECULAR DYNAMICS;

EID: 84962423440     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044062d     Document Type: Article

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