Molecular Simulation and Theory for Nanosystems

Keywords:
molecular simulation, molecular motors, nanosystems, ATPase

Abstract:
A knowledge of self-assembling molecules such as DNA and dendritic systems can provide beneficial insights for the development of tailor-made nano-scale devices. In this context, molecular simulation and theory have an important role in both interpreting experimental measurements and testing and designing new nano-systems. However, many of these processes occur on a timescale that prohibit fully atomistic simulations. In this work we examine strategies that bridge the timescale problem, such as multiscaling, mesoscopic considerations and coarse graining. The success of this approach is illustrated by examining the mechanism of rotation for the ATPase molecular motor. The ATPase system is potential propulsion mechanism for a purpose-built nano device.

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Nanotech 2007 Conference Program Abstract