Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Christian Mücksch"'
Autor:
Christian Mücksch, Herbert M Urbassek
Publikováno v:
PLoS ONE, Vol 8, Iss 6, p e64883 (2014)
The atomistic modeling of protein adsorption on surfaces is hampered by the different time scales of the simulation ([Formula: see text][Formula: see text]s) and experiment (up to hours), and the accordingly different 'final' adsorption conformations
Externí odkaz:
https://doaj.org/article/61292d128f5649e5a08797ef2060cccc
Publikováno v:
Molecular Physics
Alcohol addiction ranks among the leading global causes of preventable death and disabilities in human population. Understanding the sites of ethanol action that mediate its acute and chronic neural and behavioural effects is critical to develop appr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::548169c5d9f65b41d3f0f56dec9f4945
https://doi.org/10.1080/00268976.2018.1504135
https://doi.org/10.1080/00268976.2018.1504135
Publikováno v:
Chemical Physics Letters. 670:77-83
Adsorption of insulin on polar and nonpolar surfaces of crystalline SiO2 (cristobalite and α -quartz) is studied using molecular dynamics simulation. Acceleration techniques are used in order to sample adsorption phase space efficiently and to ident
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f660485c23dea716c7d040b5f4d2697b
https://doi.org/10.1016/j.cplett.2017.01.002
https://doi.org/10.1016/j.cplett.2017.01.002
Autor:
Herbert M. Urbassek, Christian Mücksch
Publikováno v:
The Journal of Physical Chemistry B. 120:7889-7895
We use molecular dynamics (MD) simulation to study the adsorption and desorption of two widely different proteins, bovine serum albumin (BSA) and lysozyme, on a graphite surface. The adsorption is modeled using accelerated MD to allow the proteins to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16903a8019d7c0cb1f78a2eb9a6261e2
https://doi.org/10.1021/acs.jpcb.6b05234
https://doi.org/10.1021/acs.jpcb.6b05234
Autor:
Herbert M. Urbassek, Christian Mücksch
Publikováno v:
Journal of Chemical Theory and Computation. 12:1380-1384
The simulation of forced unfolding experiments, in which proteins are pulled apart, is conventionally done using steered molecular dynamics. We present here a hybrid scheme in which accelerated molecular dynamics is used together with steered molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::539713ccfed5ebf2224356581f8029c1
https://doi.org/10.1021/acs.jctc.5b01024
https://doi.org/10.1021/acs.jctc.5b01024
Publikováno v:
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 365:622-625
Modern REAX potentials allow to use molecular dynamics simulation to study bond breaking and reformation in biomolecules. We use this technique to simulate the effects of a swift-ion track on a B-DNA fragment in water. We monitor the number of single
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d53ed477008f2aaedb6f51f977a19e1
https://doi.org/10.1016/j.nimb.2015.08.060
https://doi.org/10.1016/j.nimb.2015.08.060
Autor:
Steven M. Sine, Kai Schönig, Hamid R. Noori, Rainer Spanagel, Nuriya Mukhtasimova, Herbert M. Urbassek, Rainer H. A. Fink, Christian Mücksch, Matias Mosqueira, Dusan Bartsch, Tatiane T. Takahashi, Maryam Bagher Oskouei, Valentina Vengeliene
Publikováno v:
Communications Biology
Communications Biology, Vol 1, Iss 1, Pp 1-11 (2018)
Communications Biology, Vol 1, Iss 1, Pp 1-11 (2018)
Alcohol consumption affects many organs and tissues, including skeletal muscle. However, the molecular mechanism of ethanol action on skeletal muscle remains unclear. Here, using molecular dynamics simulations and single channel recordings, we show t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cc31c8fd7cc8d3f18dfa28d4e051aaa
http://europepmc.org/articles/PMC6170420
http://europepmc.org/articles/PMC6170420
Autor:
Christiane Ziegler, Christina Rösch, Christine Müller−Renno, Herbert M. Urbassek, Christian Mücksch
Publikováno v:
The Journal of Physical Chemistry C. 119:12496-12501
We present results from molecular dynamics simulations and contact angle measurements on graphite showing that this surface is indeed intrinsically mildly hydrophilic contrary to the common belief. Hydrocarbon contamination, known to be the source fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::488ae801fae08f94a282dc54873f6900
https://doi.org/10.1021/acs.jpcc.5b02948
https://doi.org/10.1021/acs.jpcc.5b02948
Publikováno v:
Current Computer Aided-Drug Design. 10:354-360
By binding to and activating the G-protein coupled μ-, κ- and δ-opioid receptors in the central nervous system, opiates are known to induce analgesic and sedative effects. In particular, non-peptide opioid ligands are often used in clinical applic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ad261a715dd4b6c7b9da5ea260bf391
https://doi.org/10.2174/1573409910666141031093504
https://doi.org/10.2174/1573409910666141031093504
Publikováno v:
The Journal of Physical Chemistry C. 118:7962-7970
We simulate the impact of an Ar1000 cluster (energy 10 keV, impact angle 55°) into an amorphous l-phenylalanine target. By use of a ReaxFF potential, it is possible to model not only the emission dynamics of intact Phe molecules but also the fragmen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e3837cbe4aab78b5481dad9f2b2de3d
https://doi.org/10.1021/jp412348t
https://doi.org/10.1021/jp412348t