| Computer simulation is becoming a widespread method used in predicting the properties of chemical and physical systems. However, some systems are still considered too complex and they require weeks of computing time even with a supercomputer. Although computing hardware improves rapidly, it is more practical to improve the computing algorithms. Optimized computing algorithms can also be used in conjunction with faster platforms when they become available.;A model of an ion transport channel was simulated using Poisson-Nernst-Planck (PNP) theory and solved numerically using the multigrid (MG) technique. The multigrid technique significantly increases the convergence speed by effectively eliminating the long-wavelength errors in the Fourier modes of the error. The MG PNP-based simulation can be achieved in a matter of minutes instead of months (or years, perhaps) seen in molecular dynamic simulations. In addition to the simulation studies, the electrophysiological behavior of ion channels was studied using solid supported membranes (SSM). The use of SSM was investigated for reconstitution of ion channels and for a potential application to screen pharmacological reagents. The voltage gated Kv1.5 K+ channel was used for reconstitution and drug response testing on solid supported media. The Kv1.5 K+ channel maintained its ion transport properties even when reconstituted on SSM. SSM mounted ion channels are stable enough to be washed/rinsed with buffer solution, hence allowing a rapid solution exchange for pharmacological drug screening. |
