A Crystallographic and Molecular Dynamics Simulation Study of Protein Crystallization

Hermann, Johannes

Lehrstuhl für Bioverfahrenstechnik (Prof. Weuster-Botz)

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Original title:: A Crystallographic and Molecular Dynamics Simulation Study of Protein Crystallization
Translated title:: Kristallographische und Molekular Dynamische Simulationsstudien zur Proteinkristallisation
Author:: Hermann, Johannes
Year:: 2021
Document type:: Dissertation
Faculty/School:: TUM School of Engineering and Design
Advisor:: Weuster-Botz, Dirk (Prof. Dr.)
Referee:: Weuster-Botz, Dirk (Prof. Dr.); Zacharias, Martin (Prof. Dr.)
Language:: en
Subject group:: CIT Chemie-Ingenieurwesen, Technische Chemie, Biotechnologie; PHY Physik
Keywords:: Protein crystallization, Protein design, Protein engineering, Molecular dynamics simulation, Crystallography
Translated keywords:: Proteinkristallisation, Protein Gestaltung, Protein Engineering, Molkulardynamik Simulation, Kristallographie
TUM classification:: CIT 900
Abstract:: Crystallization of alcohol dehydrogenase from Lactobacillus brevis and mutants was modeled in silico. Neutron and X-ray crystallography allowed the generation of valid crystal structure models as input for subsequent molecular dynamics free energy simulations. Protein nucleation and crystal growth is guided by thermodynamically stabilizing interactions at crystal contacts. Free energy guided design of protein variants was found to be a powerful new tool to control protein crystallization.
Translated abstract:: Die Kristallisation der Alkoholdehydrogenase aus Lactobacillus brevis und Mutanten wurde in silico modelliert. Mit Neutronen- und Röntgenkristallographie wurden Strukturmodelle für Molekulardynamik Simulationen erzeugt. Nukleation und Wachstum von Proteinkristallen wird thermodynamisch durch stabilisierende Interaktionen an Kristallkontakten bestimmt. Die Gestaltung von Proteinvarianten über freie Energie Berechnungen stellt somit ein neues Werkzeug zur Kontrolle der Proteinkristallisation dar.
WWW:: https://mediatum.ub.tum.de/?id=1579462
Date of submission:: 11.12.2020
Oral examination:: 27.05.2021
File size:: 41572430 bytes
Pages:: 168
Urn (citeable URL):: https://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:91-diss-20210527-1579462-1-4
Last change:: 12.01.2022
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