Derivation of fixed partial carges for amino acids accommodating a specific water model and implicit polarization

Journal of Physical Chemistry B

Volumn 117, Issue 8, 2013, Pages 2328-2338

  Cerutti, David S ^a   Rice, Julia E ^b   Swope, William C ^b   Case, David A ^a  

^a RUTGERS UNIVERSITY   (United States)

^b IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMBER; ITERATIVE METHODS; MOLECULAR DYNAMICS; POLARIZATION; QUANTUM THEORY;

HYDRATION FREE ENERGIES; ITERATIVE CYCLES; LENNARD-JONES PARAMETERS; MOLECULAR DYNAMICS SIMULATIONS; PRESENCE OF WATER; QUANTUM-MECHANICAL CALCULATION; TORSION PARAMETERS; WATER MODELING;

AMINO ACIDS;

EID: 84874604927     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp311851r     Document Type: Article

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