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Numerical Difficulties Computing Electrostatic Potentials Near Interfaces with the Poisson-Boltzmann Equation.

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0 Published in 2017 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.7b00487

Abstract: Many researchers compute surface maps of the electrostatic potential (φ) with the Poisson-Boltzmann (PB) equation to relate the structural information obtained from X-ray and NMR experiments to biomolecular functions. Here we demonstrate that the usual… read more here.

Keywords: numerical difficulties; surface; boltzmann equation; surface maps ... See more keywords