TY - JOUR AU - Mereghetti, Paolo AU - Martinez, Michael AU - Wade, Rebecca C. PY - 2014 DA - 2014/06/17 TI - Long range Debye-Hückel correction for computation of grid-based electrostatic forces between biomacromolecules JO - BMC Biophysics SP - 4 VL - 7 IS - 1 AB - Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme. SN - 2046-1682 UR - https://doi.org/10.1186/2046-1682-7-4 DO - 10.1186/2046-1682-7-4 ID - Mereghetti2014 ER -