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Jonathan Semelak (Universidad de Buenos Aires, Argentina) Abstract: Modeling realistically chemical reactive processes requires the use of quantum mechanics (QM) to describe the reactive portion of the system and extensive sampling to obtain the free energy profiles that yield the necessary kinetic and thermodynamic information. The combination of these techniques is usually applied to biologically relevant problems, being enzymatic catalysis and chemical reactivity in aqueous solution important examples. Approximated Hamiltonians can be employed to partially reduce the time consuming QM calculation. In this context, the use of hybrid quantum mechanics molecular mechanics (QM/MM) Hamiltonians is one of the most popular strategies to obtain a realistic description of reactive processes at reliable computational cost. In this talk, the QM/MM framework and its use to study chemical reactions in complex environments will be discussed. In addition, some issues and possible solutions to the computation of free energy surfaces through QM/MM simulations will be addressed.
Zoom link for advance registration:
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CMSP Seminar (Atomistic Simulation Webinar Series): Chemical reactivity in complex environments by means of QM/MM simulations
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