SOLUTIONS Molecular Modeling

CDI has been actively developing analysis software in the field of Molecular Modeling for more than a decade. for more than a decade. Past work includes the derivation of fast multipole methods appropriate for the linear Poisson-Boltzmann equation (PBE), nonlinear modeling of super-coiled DNA using energy minimization, and development of a linear Poisson-Boltzmann equation solver using fast boundary element methods. More recently an adaptive Cartesian grid-based solver has been developed to efficiently solve the nonlinear PBE and its generalization to solvents with non-uniform finite size ions.

read more about Adaptive Cartesian Grid-Based Poisson-Boltzmann Equation Solver (CPB) in our Product page.

Electrostatic potential on solvent excluded surface of the half-capsid of the satellite panicum mosaic virus (PDBid: 1stm), obtained using CPB to solve the nonlinear PBE at 0.1M NaCl salt concentration.

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