Toward an Integrated Computational Environment for Multiscale Computational Design of Nanoscale Ion Channel Semiconductors

摘要

This paper describes the design and operation of an integrated multiscale computational environment for design of nanoscale ion channel semiconductors, the Ion Channel Workbench. The present work builds on an earlier multiscale calculation from our lab in which we showed that this approach could provide a close correspondence to experimental electrophysiological data on potassium channels. The current paper advances the previous work by incorporation of multiscale into a single integrated computation, in which the results of calculation at one stage automatically feed as input to calculations at other stages. It also employs more advanced electrostatics and Brownian Dynamics techniques than the previous calculations. In addition, integration of molecular dynamics and transport Monte Carlo into the Ion Channel Workbench is being actively pursued.