Zobrazeno 1 - 10
of 205
pro vyhledávání: '"S. Hub"'
Publikováno v:
Journal of Chemical Theory and Computation. 19:1898-1907
Molecular dynamics simulations have been widely used to study solute permeation across biological membranes. The potential of mean force (PMF) for solute permeation is typically computed using enhanced sampling techniques such as umbrella sampling (U
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b7c0d1c13c544c10561bed59e54e9ff
https://doi.org/10.1021/acs.jctc.2c01162
https://doi.org/10.1021/acs.jctc.2c01162
Autor:
Michelangelo Marasco, John Kirkpatrick, Teresa Carlomagno, Jochen S. Hub, Massimiliano Anselmi
Publikováno v:
Chemical Science. 14:5743-5755
We have determined the heterogeneous structural ensemble of the tandem SH2 domains of the protein tyrosine phosphatase SHP2 in agreement with experimental data from small-angle X-ray scattering and NMR residual dipolar couplings in solution.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65909ed0d449e12c84e75a74bc1ec137
https://doi.org/10.1039/d3sc00746d
https://doi.org/10.1039/d3sc00746d
Viral infection requires stable binding of viral fusion proteins to host membranes, which contain hundreds of lipid species. How viruses sense lipid compositions to target suitable host cells is poorly understood. Using multi-scale molecular simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eccaf242a549fa27b29203ecc701f8cf
https://doi.org/10.1101/2023.05.26.541230
https://doi.org/10.1101/2023.05.26.541230
Autor:
Amke Nimmrich, Matthijs R. Panman, Oskar Berntsson, Elisa Biasin, Stephan Niebling, Jonas Petersson, Maria Hoernke, Alexander Björling, Emil Gustavsson, Tim B. van Driel, Asmus O. Dohn, Mads Laursen, Diana B. Zederkof, Kensuke Tono, Tetsuo Katayama, Shigeki Owada, Martin M. Nielsen, Jan Davidsson, Jens Uhlig, Jochen S. Hub, Kristoffer Haldrup, Sebastian Westenhoff
Publikováno v:
Journal of the American Chemical Society.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb50526665c9a6f8c09aca43f7cf9268
https://doi.org/10.1021/jacs.3c00484
https://doi.org/10.1021/jacs.3c00484
Autor:
Robert A. Becker, Jochen S. Hub
Helicases are motor enzymes found in every living organism and viruses, where they maintain the stability of the genome and control against false recombination. The DEAH-box helicase Prp43 plays a crucial role in pre-mRNA splicing in unicellular orga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b9aae2b13f6b029b75620837fa16b6a
Publikováno v:
Computers, Materials & Continua. 70:5949-5965
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9dbf8aefa479cbde11032685426e1fe9
https://doi.org/10.32604/cmc.2022.020769
https://doi.org/10.32604/cmc.2022.020769
Publikováno v:
Computers, Materials & Continua. 71:1641-1660
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::42cde14cc934a4983ea817469af6cff9
https://doi.org/10.32604/cmc.2022.021793
https://doi.org/10.32604/cmc.2022.021793
Autor:
Jeremy Lapierre, Jochen S. Hub
The emergence of multi-drug resistant pathogens led to a critical need for new antibiotics. A key property of effective antibiotics against Gram-negative bacteria is their ability to permeate through the bacterial outer membrane via transmembrane por
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::039b7001c0e0d54e898f0c6f5fd7387b
https://doi.org/10.1101/2023.03.27.534415
https://doi.org/10.1101/2023.03.27.534415
Autor:
Gari Kasparyan, Jochen S. Hub
Electric fields across lipid membranes play important roles in physiology, medicine, and biotechnology, rationalizing the wide interest in modeling transmembrane potentials in molecular dynamics simulations. Transmembrane potentials have been impleme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cc63ef111d5450340b4809a9a8c9969
https://doi.org/10.1101/2023.01.13.523896
https://doi.org/10.1101/2023.01.13.523896
Autor:
Nele Merret Hollmann, Pravin Kumar Ankush Jagtap, Johanna-Barbara Linse, Philip Ullmann, Marco Payr, Brice Murciano, Bernd Simon, Jochen S Hub, Janosch Hennig
Publikováno v:
Nucleic acids research 51(4), 1895-1913 (2023). doi:10.1093/nar/gkac1277
Nucleic acids research 51(4), 1895 - 1913 (2023). doi:10.1093/nar/gkac1277
RNA binding proteins (RBPs) often engage multiple RNA binding domains (RBDs) to increase target specificity and affinity. However, the complexity of target recognition of
RNA binding proteins (RBPs) often engage multiple RNA binding domains (RBDs) to increase target specificity and affinity. However, the complexity of target recognition of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a2b55528f40af1d8ba315d8098134c4
https://bib-pubdb1.desy.de/record/580708
https://bib-pubdb1.desy.de/record/580708