GBr(6): a parameterization-free, accurate, analytical generalized born method.

GBr(6): a parameterization-free, accurate, analytical generalized born method. Research Abstract Details 

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GBr(6): a parameterization-free, accurate, analytical generalized born method. Abstract Text:

Harianto Tjong,Huan-Xiang Zhou,

The Poisson-Boltzmann (PB) equation is widely used for modeling electrostatic effects and solvation for macromolecules. The generalized Born (GB) model has been developed to mimic PB results at substantial lower computational cost. Here, we report an analytical GB method that reproduces PB results with high accuracy. The analytical approach builds on previous work of Gallicchio and Levy (J. Comput. Chem. 2004, 25, 479), and incorporates an improvement, proposed by Grycuk (J. Chem. Phys. 2003, 119, 4817), of the Coulomb-field approximation used in most GB methods. Tested against PB results, our GB method has an average unsigned relative error of only 0.6% for a representative set of 55 proteins and of 0.4% and 0.3%, respectively, for folded and unfolded conformations of cytochrome b562 sampled in molecular dynamics simulations. The dependencies of the electrostatic solvation free energy on solute and solvent dielectric constants and on salt concentration are fully accounted for in our method.

GBr(6): a parameterization-free, accurate, analytical generalized born method. Publishing Authors By Initials

H Tjong,HX Zhou,

For similar inorganic chemicals: salts research abstracts see: inorganic chemicals: salts research

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MEDLINE DATE:

GBr(6): a parameterization-free, accurate, analytical generalized born method. Journal Published:

PUBLICATION TYPE: Research Support, N.I.H., Extr

Journal: The journal of physical chemistry. B

VOLUME: 111

Page Numbers: 3055-61

Journal Abbreviation:

ISSN: 1520-6106

DAY: 20

MONTH: 02

YEAR: 2007

GBr(6): a parameterization-free, accurate, analytical generalized born method. Information

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LANGUAGE: eng

NlmUniqueID: 101157530

GBr(6): a parameterization-free, accurate, analytical generalized born method. Keywords Mesh Terms:

KEYWORDS: Salts

MESH TERMS: chemistry

Chemical & Substance for Abstract: GBr(6): a parameterization-free, accurate, analytical generalized born method. Information

Substance Name: Salts

Registry Number: 0

Grant and Affiliation Information for GBr(6): a parameterization-free, accurate, analytical generalized born method.

AFFILIATION: Department of Physics and Institute of Molecular Biophysics and School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: GM058187

ACRONYM: GM

MEDLINETA: J Phys Chem B

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