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Tomáš Kubař on Muck Rack

Tomáš Kubař

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Articles

Non-covalent Interactions at the QM–MM Interface in the Semiempirical and Density Functional Limit

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By Qiang Cui, Marcus Elstner, Tomáš Kubař, Julian Böser
| dx.doi.org
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Multiscale Computational Workflow to Determine Stability of Disulfide Bridges in Proteins─Application to IgG Antibodies

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By Tomáš Kubař, Marcus Elstner
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Mechanism of activation and autophosphorylation of a histidine kinase - Communications Chemistry

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By Hendrik Szurmant, Tomáš Kubař
| Nature Verified
Abstract Histidine kinases (HK) are one of the main prokaryotic signaling systems. Two structurally conserved catalytic domains inside the HK enable autokinase, phosphotransfer, and phosphatase activities. Here, we focus on a detailed mechanistic understanding of the functional cycle of the WalK HK by a multi-scale simulation approach, consisting of classical as well as hybrid QM/MM molecular dynamics simulation.
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