Interaction of large molecular systems dissolved in water is very important for applications which range from new drug design and bio-medical flows to chemical engineering. Fully atomistic simulations of large atomistic systems using pure molecular dynamics remain prohibitively expensive. This is largely because 90% of the resources are spent for the calculation of surrounding water molecules that are important for the molecular system transitions. Yet, the bulk of surrounding water does not directly contribute to the chemical reactions and could be simulated more efficiently through a collective continuum fluid dynamics contribution. This research aims to develop a new computational continuum- atomistic framework for acceleration of molecular dynamics simulations. In the framework, the continuum model based on stochastic fluctuating hydrodynamic equations is used as a boundary condition for fully atomistic simulations.

Collaborators: Aston University UK, Lomonosov Moscow State University Russia, RIKEN Institute Japan.
Research Staff: Dr Ivan Korotkin, Dr Anton Markesteijn
PhD Student: Pardis Tabaee
Funding: EPSRC, Royal Society of London