Understanding reactions in aqueous solution is of paramount importance in many fields ranging from biochemistry to green chemistry in which water replaces traditional organic solvents. Because of solvent diffusion, mixed quantum mechanical/classic molecular mechanical (QM/MM) simulations of reactions involving water require the partitioning of the solute-solvent system into QM and MM regions to change over time.We achieve this with the implementation of an adaptive multiscale method in the AMBER molecular dynamics software which makes use of a new interface to external QM software and thus can use QM Hamiltonians not previously available in AMBER. An outstanding feature of this QM/MM interface is an MPI-2 based Client/Server model which removes the requirement of file based data exchange and system calls. We present our new implementation and its usefulness for studying reactive events in aqueous solution such as deprotonation and dehydration of alcohols.

Insights into reactions in aqueous solution from adaptive QM/MM simulations with AMBER

243rd National Meeting (2012)

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