Zobrazeno 1 - 10
of 180
pro vyhledávání: '"Tobias Hüfner"'
Autor:
Tobias Hüfner-Wulsdorf, Gerhard Klebe
Publikováno v:
Journal of Chemical Information and Modeling. 60:6654-6665
Water molecules and their impact on the enthalpy and entropy of protein-ligand binding are of considerable interest in drug discovery. In this contribution, we use multiobjective optimization to fit the solvent enthalpy and entropy scoring terms of g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::159ba9af7f394a228f51242918080370
https://doi.org/10.1021/acs.jcim.0c01133
https://doi.org/10.1021/acs.jcim.0c01133
Autor:
F. Wieland Goetzke, Tobias Hüfner-Wulsdorf, François Diederich, Christoph Hohn, Klaus Reuter, F.R. Ehrmann, Maurice Sebastiani, Adrian Härtsch, E. Hassaan, Gerhard Klebe, Levon D. Movsisyan
Publikováno v:
Journal of Medicinal Chemistry, 63 (13)
Fragment-based lead discovery was applied to tRNA-guanine transglycosylase, an enzyme modifying post-transcriptionally tRNAs in Shigella, the causative agent of shigellosis. TGT inhibition prevents translation of Shigella's virulence factor VirF, hen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44b918bebbc501903da297ced8deb8e5
https://doi.org/10.1021/acs.jmedchem.0c00115
https://doi.org/10.1021/acs.jmedchem.0c00115
Autor:
Gerhard Klebe, Tobias Hüfner-Wulsdorf
Publikováno v:
Journal of Chemical Information and Modeling. 60:1818-1832
The mechanism by which water molecules modulate biomolecular interactions and the time scale of microscopic solvation processes are usually not known. This is particularly problematic as it prevents the incorporation of effects of water molecules int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1be86b814a8379997ab1e24bf5dc27ef
https://doi.org/10.1021/acs.jcim.0c00156
https://doi.org/10.1021/acs.jcim.0c00156
Autor:
K. Ngo, Christoph P. Sager, Tobias Hüfner-Wulsdorf, Andreas Heine, Steffen Glöckner, Gerhard Klebe
Publikováno v:
ACS Chemical Biology. 15:675-685
Thermodynamics and kinetics of protein-ligand binding are both important aspects for the design of novel drug molecules. Presently, thermodynamic data are collected with isothermal titration calorimetry, while kinetic data are mostly derived from sur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::599f9c8ebe2747f03e364fb4f208382e
https://doi.org/10.1021/acschembio.9b00895
https://doi.org/10.1021/acschembio.9b00895
Autor:
Gerhard Klebe, Tobias Hüfner-Wulsdorf
Publikováno v:
Journal of chemical information and modeling. 60(3)
In drug design, the importance of molecular solvation and desolvation is increasingly appreciated and water molecules are recognized as active contributors to protein-ligand binding. However, despite a number of theoretical approaches, computational
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16d064e2fdb4e1d4c0d43eeba9b0fd85
https://pubmed.ncbi.nlm.nih.gov/31922753
https://pubmed.ncbi.nlm.nih.gov/31922753
Publikováno v:
Journal of medicinal chemistry. 62(21)
Structural fixation of a ligand in its bioactive conformation may, due to entropic reasons, improve affinity. We present a congeneric series of thrombin ligands with a variety of functional groups triggering preorganization prior to binding. Fixation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8324a4629705dc7fd1a89dc883a27166
https://pubmed.ncbi.nlm.nih.gov/31633354
https://pubmed.ncbi.nlm.nih.gov/31633354
Publikováno v:
SAE Technical Paper Series.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eed0d3b4c26d75682cf52ceaeb525038
https://doi.org/10.4271/2018-01-0541
https://doi.org/10.4271/2018-01-0541
Autor:
Christian Zeckey, Laura Janzen, Eduardo M. Suero, Musa Citak, William Min, Ralph Gaulke, Tobias Hüfner, Timo Stübig, Christian Krettek
Publikováno v:
Journal of the American Medical Informatics Association. 20:1132-1136
Background Patient localization can improve workflow in outpatient settings, which might lead to lower costs. The existing wireless local area network (WLAN) architecture in many hospitals opens up the possibility of adopting real-time patient tracki
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a362c2255c4eadb3e7c9a5dab8d50e81
https://doi.org/10.1136/amiajnl-2012-001307
https://doi.org/10.1136/amiajnl-2012-001307
Publikováno v:
Der Unfallchirurg. 115:220-225
Operating rooms are the central unit in the hospital network in trauma centers. In this area, high costs but also high revenues are generated. Modern operating theater concepts as an integrated model have been offered by different companies since the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::409dfb3634432f618ebe9960420b4097
https://doi.org/10.1007/s00113-012-2181-4
https://doi.org/10.1007/s00113-012-2181-4
Autor:
Padhraig F. O'Loughlin, Musa Citak, Tobias Hüfner, Eduardo M. Suero, Mustafa Citak, Christian Krettek
Publikováno v:
The Knee. 18:205-208
Post-traumatic arthrosis is a common problem following tibial plateau fractures. Computed tomography (CT) with 3D reconstruction is essential in facilitating accurate analysis of the fracture type and depth of compression, but is typically only avail
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21d18da48b15917a79a5fdfd593c8022
https://doi.org/10.1016/j.knee.2010.04.007
https://doi.org/10.1016/j.knee.2010.04.007