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- W592243351 abstract "Ab initio molecular dynamics (AIMD) and combined Hybrid/AIMD simulations appear as promising candidates for an in situ modeling of enzymatic reactions. In order to probe the capabilities of these methods for the characterization of enzymatic processes we have chosen the enzyme Human Carbonic Anhydrase II (HCAII) as a test case system. Several models of the active site have been studied in this work including ab initio cluster models of different sizes, ranging from about 30-90 atoms. We have also extended these quantum mechanical (QM) models by taking into account the electrostatic effects of the surrounding protein through a hybrid scheme where the external field is described via charges from a classical MD force field. By comparing the structural and electronic properties of these different models we can probe the importance of size effects of the QM part as well as the influence of the protein environment. For the largest size cluster model we have been able to directly observe part of the enzymatic reaction cycle, namely the initial proton transfer steps from the zinc-bound water towards the Nδ-atom of the proton acceptor group His 64." @default.
- W592243351 created "2016-06-24" @default.
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- W592243351 date "1998-12-28" @default.
- W592243351 modified "2023-10-17" @default.
- W592243351 title "Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study" @default.
- W592243351 doi "https://doi.org/10.1021/bk-1998-0712.ch017" @default.
- W592243351 hasPublicationYear "1998" @default.
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