Simulation of Biomolecular Systems at Multiple Length and Time Scales

A novel multiscale simulation methodology is presented that is capable of modeling complex biomolecular systems across disparate time and length-scales. The methodology presented here employs novel mesoscopic simulation methods combined with nonequilibrium molecular dynamics at the atomistic level. The resulting disparate length and time scales associated with biological assemblies are thus effectively bridged. As an example, results for the multiscale simulation of Large Unilamellar Vesicles (LUVs) immersed in solvent are presented. It is found that in all cases the LUVs slightly contract to a smaller radius, as compared to the initial perfectly round state, to one where thermal undulations persist. In cases where the effective osmotic stress is altered, the LUVs are observed to expand or contract mesoscopically.