A new set of atomic radii for accurate estimation of solvation free energy by Poisson-Boltzmann solvent model.
作者： Junya Yamagishi , Noriaki Okimoto , Gentaro Morimoto , Makoto Taiji
DOI: 10.1002/JCC.23728
关键词:
摘要: The Poisson–Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set atomic radii (PB radii) an important parameter for PB calculations, which determines distribution dielectric constants around solute. We here present new AMBER protein force field accurately reproduce obtained from explicit presented were using results simulations large systems. In addition, we discriminated N- and C-terminal residues those nonterminal residues. performances our showed high accuracy estimation at level fragment. are effective detailed analysis effects biomolecules. © 2014 Authors Journal Computational Chemistry Published by Wiley Periodicals, Inc.
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