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QM/MM Simulation
Poster Title: QM/MM Simulation
Submitted on 02 Aug 2021
Author(s): Lisa George
Poster Views: 84
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Poster Information
Abstract: hrough the classical force field, molecular mechanics (MM) describes the environment. Although several orders of magnitude faster than QM, the bonding mode remains unchanged. The combination (QM/MM) allows accurate prediction of reaction energy with reasonable calculation time. In electrostatic embedding, the QM density is polarized by the MM charge. QM/MM is particularly suitable for the simulation of biological systems.Summary: The QM/MM method is used to deal with complex systems with many atoms. The reaction center is described by quantum mechanics (QM). In this way, reliable predictions can be made about the breaking and formation of chemical bonds. TReferences: abuse »
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