Výsledky vyhledávání - "Moleküldynamik"

Fundamental computational studies of the structural dynamical relationships of multifunctional enzyme type 1 (MFE-1)

Autor: Herder, Nico

The multifunctional enzyme type 1 (MFE-1) plays a crucial role in the fatty acid metabolism. It is a monomeric enzyme that catalyzes three reactions in the β-oxidation pathway: the isomerization, the hydrogenation, and the dehydrogenation. These thr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::01ebd1dc85c7c0ddf7771aa1cd748161

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Akademický článek

Nonadiabatic quantum molecular dynamics with hopping. III. Photoinduced excitation and relaxation of organic molecules

Autor: Fischer, Michael, Handt, Jan, Schmidt, Rüdiger

Publikováno v: PHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012527, ISSN: 1094-1622

Photoinduced excitation and relaxation of organic molecules (C2H4 and CH2NH+2) are investigated by means of nonadiabatic quantum molecular dynamics with hopping (NA-QMD-H), developed recently [Fischer, Handt, and Schmidt, paper I of this series, Phys

Externí odkaz: https://tud.qucosa.de/id/qucosa%3A28261
https://tud.qucosa.de/api/qucosa%3A28261/attachment/ATT-0/

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Akademický článek

Nonadiabatic quantum molecular dynamics with hopping, II. Role of nuclear quantum effects in atomic collisions

Autor: Fischer, Michael, Handt, Jan, Schmidt, Rüdiger

Publikováno v: PHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012526, ISSN: 1094-1622

An extension of the nonadiabatic quantum molecular dynamics approach is presented to account for electron-nuclear correlations in the dynamics of atomic many-body systems. The method combines electron dynamics described within time-dependent density-

Externí odkaz: https://tud.qucosa.de/id/qucosa%3A28260
https://tud.qucosa.de/api/qucosa%3A28260/attachment/ATT-0/

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Akademický článek

Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study

Autor: Fischer, Michael, Handt, Jan, Schmidt, Rüdiger

Publikováno v: PHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012525, ISSN: 1094-1622

Externí odkaz: https://tud.qucosa.de/id/qucosa%3A28258
https://tud.qucosa.de/api/qucosa%3A28258/attachment/ATT-0/

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Akademický článek

Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance

Autor: Samsonov, Sergey A., Theisgen, Stephan, Riemer, Thomas, Huster, Daniel, Pisabarro, M. Teresa

Publikováno v: BioMed Research International, Volume 2014, Article ID 808071, ISSN: 2314-6141

Glycosaminoglycans (GAGs) play an important role in many biological processes in the extracellular matrix. In a theoretical approach, structures of monosaccharide building blocks of natural GAGs and their sulfated derivatives were optimized by a B3LY

Externí odkaz: http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-147183
http://www.qucosa.de/fileadmin/data/qucosa/documents/14718/10.1155_2014_808071.pdf

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Theoretische Studien zur Entwicklung eines besseren Verständnisses von Kofaktorstrukturen und Mechanismen von Fotorezeptoren und metallhaltigen Enzymen mittels quantenchemischer und moleküldynamischer Ansätze

Autor: Belger, Dennis Heinz

In this work two phytochromes, namely Cyanobacterial phytochrome Cph1 and Agrobacterium tumefaciens phytochrome Agp2, as well as formate dehydrogenase of Rhodobacter Capsulatus (RcFDH), are investigated. Part III shows the development and its applica

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cd0a5bab569cda8aaf48b7a912c6431
https://depositonce.tu-berlin.de/handle/11303/10599

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A multi-scale framework for nanocomposites including interphase and agglomeration effects

Autor: Fankhänel, Johannes Andreas

Nano-scaled matrix additives, such as nanoparticles and nanotubes, can considerably improve the mechanical properties of polymers. However, the exact mechanisms leading to the increased properties have not been completely understood. Two effects, whi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::330ed3c75964c7d512138a75975a1921
https://www.repo.uni-hannover.de/handle/123456789/10055

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Molekülmechanische Untersuchungen zur Struktur, Funktion und Dynamik der Hepatitis C viralen RNA-abhängigen RNA-Polymerase

Autor: Ludwig, Sarah

Die RNA-abhängige RNA-Polymerase des Hepatitis C steht in direktem Zusammenhang mit dem Reproduktionsprozess und Lebenszyklus des Virus. Im Rahmen dieser Arbeit sollte die Wirkungsweisen der RNA-Polymerase sowie der allosterischen Inhibitoren unters

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Strukturbasierte Vorhersage und Modellierung der Interdomänenassoziationswinkel von T-Zell-Rezeptoren

Autor: Hoffmann, Thomas

T-cell receptors (TCRs) are highly diverse, heterodimeric, and membrane anchored proteins, which allow the vertebrate immune system to distinguish between self- and non-self peptides presented by major histocompatibility complex (MHC) molecules on th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______518::7a08dd60033c65e50f1a95c6473aebf8
https://mediatum.ub.tum.de/doc/1304749/document.pdf

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