PARALLELIZATION OF POISSON-BOLTZMANN AND BROWNIAN DYNAMICS CALCULATIONS

Poissan-Boltzmann calculations are increasingly used in chemistry and biochemistry to determine the electrostatic free energy of solute molecules in electrolyte solutions. The forces acting on such molecules can also be calculated and used in Brownian dynamics simulations of diffusional motion of the salutes. All of these calculations became computationally intensive as the model systems are described in greater detail. Here we describe recent advances in the parallelization of such calculations. Illustrative results are presented for the enzyme acetylcholinesterase.