54 citations · 110 across the 12 of their papers we have counts for
12 papers
Coupling finite and boundary element methods to solve the Poisson--Boltzmann equation for electrostatics in molecular solvation
Michal Bosy, Matthew W. Scroggs, Timo Betcke +2
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and bound…
Accurate boundary-integral formulations for the calculation of electrostatic forces with an implicit-solvent model
Ian Addison-Smith, Horacio V. Guzmán, Christopher D. Cooper
An accurate force calculation with the Poisson-Boltzmann equation is challenging, as it requires the electric field on the molecular surface. Here, we present a calculation of the…
Predicting the orientation of adsorbed proteins steered with electric fields using a simple electrostatic model
Sergio A. Urzúa, Perla Y. Sauceda-Oloño, Carlos D. García +1
Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented mole…
Towards optimal boundary integral formulations of the Poisson-Boltzmann equation for molecular electrostatics
Stefan D. Search, Christopher D. Cooper, Elwin van't Wout
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the…
High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm
Tingyu Wang, Christopher D. Cooper, Timo Betcke +1
Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights wit…
Efficient mesh refinement for the Poisson-Boltzmann equation with boundary elements
Vicente Ramm, Jehanzeb H. Chaudhry, Christopher D. Cooper
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a me…