Electrostatics & Brownian Dynamics Simulation

Electrostatics & Brownian Dynamics Simulation computes electrostatics in ionic solution using the Poisson-Boltzmann equation. Such interactions are dominant in many molecular processes, especially those affecting diffusion within a molecular system. Brownian dynamics can be used to examine these diffusional processes, including rates for diffusion of ligands to active sites in enzymes or the motion of critical loops on a protein surface. An optional module in QUANTA allows visualization of electrostatic maps and diffusion trajectories.

Brenda Pfeiffer

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