Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Olaf G. Othersen"'
Autor:
Daniel Vitt, Johann Leban, Balbina García-Reyes, Sebastian Berg, Joachim Bischof, Mirko Zaja, Irmgard Pospiech, Uwe Knippschild, Vanessa Alscher, Olaf G. Othersen, Hella Kohlhof, Julia Richter
Publikováno v:
Journal of Medicinal Chemistry. 57:7933-7946
Deregulation of CK1 (casein kinase 1) activity can be involved in the development of several pathological disorders and diseases such as cancer. Therefore, research interest in identifying potent CK1-specific inhibitors is still increasing. A previou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::718bc32af31d101c13437ba72714d3b3
https://doi.org/10.1021/jm500600b
https://doi.org/10.1021/jm500600b
Publikováno v:
Journal of Molecular Modeling. 18:1285-1297
In the era of structural genomics, the prediction of protein interactions using docking algorithms is an important goal. The success of this method critically relies on the identification of good docking solutions among a vast excess of false solutio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35a933e0b901eefd52557a09f4dc98fc
https://doi.org/10.1007/s00894-011-1157-6
https://doi.org/10.1007/s00894-011-1157-6
Publikováno v:
The Journal of Physical Chemistry B. 110:24766-24774
A combination of structures, energies, and spectral data calculated using density functional theory (DFT) with experimental NMR data has been used to assign conformational equilibria for tetracycline and 5a,6-anhydrotetracycline in water at pH 1, 7,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36940020d0b244d9971afbc4704d1826
https://doi.org/10.1021/jp064457s
https://doi.org/10.1021/jp064457s
Publikováno v:
Journal of Molecular Modeling. 12:953-963
Semiempirical molecular orbital theory has been used for a systematic scan of the binding positions for a Mg2+ ion with 5a,6-anhydrotetracycline taking both conformational flexibility and possible different tautomeric forms into account. The magnesiu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8296316305225c4844d3093eec2ef475
https://doi.org/10.1007/s00894-005-0055-1
https://doi.org/10.1007/s00894-005-0055-1
Publikováno v:
Journal of the American Chemical Society. 128:5142-5152
We present a computational model study designed to simulate the results of time-resolved fluorescence spectra of tryptophan in proteins. In such measurements, the occurrence of more than one fluorescence lifetime is generally attributed to the existe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::749a48c7be1b8826a6ecd5cfa892ba93
https://doi.org/10.1021/ja058414l
https://doi.org/10.1021/ja058414l
Publikováno v:
Journal of Medicinal Chemistry. 46:5571-5574
AM1 semiempirical molecular orbital calculations have been used to probe the complexation sites for naked and hydrated magnesium ions to the different conformations and protonation states of tetracycline. The calculations reveal a wealth of possible
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c74141900eecc6dac8897c3074dead0
https://doi.org/10.1021/jm034199c
https://doi.org/10.1021/jm034199c
Publikováno v:
Scopus-Elsevier
Density functional theory (DFT) has been used to investigate the conformations and tautomeric forms of neutral tetracycline in aqueous solution. The results suggest that the extended conformation is 3−3.5 kcal mol-1 more stable than the twisted one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44377c609bb7c390f3c3dac994a69b21
https://doi.org/10.1021/jp0364506
https://doi.org/10.1021/jp0364506
Publikováno v:
High Performance Computing in Science and Engineering, Garching/Munich 2007 ISBN: 9783540691815
In recent years, the earlier view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function. In this context, molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3922eab71715a85ee4489d5532fc6df
https://doi.org/10.1007/978-3-540-69182-2_12
https://doi.org/10.1007/978-3-540-69182-2_12
Autor:
Florian Haberl, Frank R. Beierlein, Timothy Clark, Ute Seidel, Harald Lanig, Olaf G. Othersen
Publikováno v:
The journal of physical chemistry. B. 111(21)
Molecular-dynamics simulations have been used to investigate the mechanism of induction of a mutant (revTetR) of the tetracycline repressor protein (TetR) that shows the reverse phenotype (i.e., it is induced in the absence of tetracyclines and not i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15e76380188e1abb5a01228dd926866a
https://pubmed.ncbi.nlm.nih.gov/17480066
https://pubmed.ncbi.nlm.nih.gov/17480066
Autor:
Timothy Clark, Frank R. Beierlein, Harald Lanig, Ute Seidel, Olaf G. Othersen, Thomas E. Exner
Publikováno v:
Journal of medicinal chemistry. 49(12)
The binding motif (pharmacophore) for induction and the changes in the structure of the binding site that accompany induction have been determined from molecular-dynamics simulations on the tetracycline-repressor signal-transduction protein. The chan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8894bef0fcb5a5275419bed04b35d5c8
https://pubmed.ncbi.nlm.nih.gov/16759085
https://pubmed.ncbi.nlm.nih.gov/16759085