Charging free energy calculations using the generalized solvent boundary potential (GSBP) and periodic boundary condition: A comparative analysis using ion solvation and oxidation free energy in proteins

Journal of Physical Chemistry B

Volumn 117, Issue 7, 2013, Pages 2005-2018

  Lu, Xiya ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CALCULATIONS; MOLECULES; PROTEINS; SOLVENTS;

A-PARTICLES; AB INITIO; BIOMOLECULAR SYSTEM; CHARGING-FREE; COMPARATIVE ANALYSIS; CORRECTION TERMS; DIELECTRIC BOUNDARY; FINITE SPHERES; FREE ENERGY SIMULATIONS; GENERALIZED SOLVENT BOUNDARY POTENTIALS; INNER REGION; ION SOLVATION; LINEAR RESPONSE; LINEAR RESPONSE APPROXIMATION; METAL BINDING; METAL OXIDATION; NET CHARGES; OXIDATION FREE; PERIODIC BOUNDARY CONDITIONS; POISSON-BOLTZMANN; PROTEIN SIMULATIONS; PROTEIN STRUCTURES; PROTEIN SYSTEM; REAL-SPACE; WATER MOLECULE;

FREE ENERGY;

EID: 84874167691     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp309877z     Document Type: Article

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