The Born model can accurately describe electrostatic ion solvation
نویسندگان
چکیده
منابع مشابه
GBr6NL: a generalized Born method for accurately reproducing solvation energy of the nonlinear Poisson-Boltzmann equation.
The nonlinear Poisson-Boltzmann (NLPB) equation can provide accurate modeling of electrostatic effects for nucleic acids and highly charged proteins. Generalized Born methods have been developed to mimic the linearized Poisson-Boltzmann (LPB) equation at substantially reduced cost. The computer time for solving the NLPB equation is approximately fivefold longer than for the LPB equation, thus p...
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This study compares generalized Born (GB) and Poisson (PB) methods for calculating electrostatic solvation energies of proteins. A large set of GB and PB implementations from our own laboratories as well as others is applied to a series of protein structure test sets for evaluating the performance of these methods. The test sets cover a significant range of native protein structures of varying ...
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The hydration-free energy, energy, and entropy of monovalent ions are calculated using the extended RISM integral equation theory and computer simulations. Plots of these thermodynamic quantities against I/R, where R is the Lennard-Jones radius, lie on two distinct curves corresponding to cations and anions. This result is attributed to differences in the microscopic structure of solvent surrou...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2020
ISSN: 1463-9076,1463-9084
DOI: 10.1039/d0cp04148c