86 citations · 212 across the 14 of their papers we have counts for
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Efficient Evaluation of Ellipsoidal Harmonics for Potential Modeling
Thomas S. Klotz, Jaydeep P. Bardhan, Matthew G. Knepley
Ellipsoidal harmonics are a useful generalization of spherical harmonics but present additional numerical challenges. One such challenge is in computing ellipsoidal normalization c…
Generalizing The Mean Spherical Approximation as a Multiscale, Nonlinear Boundary Condition at the Solute--Solvent Interface
Amirhossein Molavi Tabrizi, Matthew G. Knepley, Jaydeep P. Bardhan
In this paper we extend the familiar continuum electrostatic model with a perturbation to the usual macroscopic boundary condition. The perturbation is based on the mean spherical…
Multiscale models and approximation algorithms for protein electrostatics
Jaydeep P. Bardhan, Matthew G. Knepley
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a f…
Work/Precision Tradeoffs in Continuum Models of Biomolecular Electrostatics
Matthew G. Knepley, Jaydeep P. Bardhan
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant el…