Stanislav Simko

Stanislav Simko
David de Wiedgebouw
Room 4th floor study area

In our work, we develop adaptive QM/MM techniques that allow diffusion of molecules between the QM and MM region. This computational method will be especially useful for studying processes with presence of liquid water.


Jiang, T; Simko, S; Bulo, R E

Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models Journal Article

Journal of Chemical Theory and Computation, 14 (8), pp. 3943-3954, 2018.

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