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Showing 1 to 2 of 2 for “"biomolecular electrostatics"”.
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A meshless, high-order integral equation method for smooth surfaces, with application to biomolecular electrostatics
… we develop methods for efficient simulation of biomolecular electrostatics based on Poisson-Boltzmann equation. Current techniques using finite-difference solution of differential formulation have many drawbacks. We present an integral formulation that resolves these difficulties and enables an …
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Speeding up electrostatic computations for molecular dynamics
… on multiple levels of natural partitioning of biomolecular structures into a hierarchical set of components. For components that are far from the point of interest, the charge distribution for each component is approximated by a much smaller number of charges. For nearby components, the HCP …