Title: Multiscale Theory and Simulation of Bionanosystems

Abstract:
Bionanosystems, like viruses and ribosomes, are supramillion atom in size and undergo structural transitions and self-assemble on timescales of milliseconds or longer. Since many key phenomena involve the interplay of processes across many scales in space and time, a multiscale approach is required. We have developed such an approach based on the introduction of order parameters and the rigorous derivation of Langevin equations for their stochastic dynamics. All factors in these equations can be constructed using short standard molecular dynamics runs and Monte Carlo integration techniques. We have implemented this framework as the Virtual VirusTM simulator and are using it to derive principles of bionanosystem behavior from laws of molecular physics. Practical applications include the computer-aided design of antivirals and nanocapsules for the targeted delivery of therapeutic agents to diseased tissues.