Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Carsten Kutzner"'
Publikováno v:
eLife, Vol 8 (2019)
We present a correlation-driven molecular dynamics (CDMD) method for automated refinement of atomistic models into cryo-electron microscopy (cryo-EM) maps at resolutions ranging from near-atomic to subnanometer. It utilizes a chemically accurate forc
Externí odkaz:
https://doaj.org/article/3735e46796954e399da7a0236631fb4f
Autor:
Mark Abraham, Andrey Alekseenko, Cathrine Bergh, Christian Blau, Eliane Briand, Mahesh Doijade, Stefan Fleischmann, Vytautas Gapsys, Gaurav Garg, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Sebastian Keller, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Szilárd Páll, Roland Schulz, Michael Shirts, Alexey Shvetsov, Bálint Soproni, David van der Spoel, Philip Turner, Carsten Uphoff, Alessandra Villa, Sebastian Wingbermühle, Artem Zhmurov, Paul Bauer, Berk Hess, Erik Lindahl
Full documentation for the GROMACS 2023.1 release version.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d039b18159e427c813181695d764b9a
Autor:
Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys
Publikováno v:
Journal of Chemical Infomation and Modeling
We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations carried out with the GROMACS molecular dynamics (MD) toolkit with a focu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82c97492ea6e3651ef40e9c9b757b96f
https://hdl.handle.net/21.11116/0000-000A-65CE-D21.11116/0000-000A-65D0-921.11116/0000-000A-CA75-F
https://hdl.handle.net/21.11116/0000-000A-65CE-D21.11116/0000-000A-65D0-921.11116/0000-000A-CA75-F
Autor:
Bert L. de Groot, Martin Fechner, Szilárd Páll, Ansgar Esztermann, Carsten Kutzner, Helmut Grubmüller
Publikováno v:
Journal of Computational Chemistry
We identify hardware that is optimal to produce molecular dynamics trajectories on Linux compute clusters with the GROMACS 2018 simulation package. Therefore, we benchmark the GROMACS performance on a diverse set of compute nodes and relate it to the
Autor:
Andreas Beckmann, Carsten Kutzner, Helmut Grubmüller, Bartosz Kohnke, Gert Lube, Holger Dachsel, Ivo Kabadshow
Publikováno v:
The international journal of high performance computing applications 35(1), 97-117 (2021). doi:10.1177/1094342020964857
Solving an N-body problem, electrostatic or gravitational, is a crucial task and the main computational bottleneck in many scientific applications. Its direct solution is an ubiquitous showcase example for the compute power of graphics processing uni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ef234dcc255322339ffa2b8990e6b9c
https://juser.fz-juelich.de/record/889151
https://juser.fz-juelich.de/record/889151
Autor:
Bartosz Kohnke, Gerrit Groenhof, Andreas Beckmann, Holger Dachsel, Plamen Dobrev, Thomas Ullmann, Helmut Grubmüller, David Haensel, Carsten Kutzner, Ivo Kabadshow, Berk Hess, Laura Morgenstern
Publikováno v:
Software for Exascale Computing-SPPEXA 2016-2019 ISBN: 9783030479558
Software for Exascale Computing
Software for Exascale Computing-SPPEXA 2016-2019
Lecture Notes in Computational Science and Engineering
Cham : Springer International Publishing, Lecture Notes in Computational Science and Engineering 517-543 (2020).
Software for Exascale Computing
Software for Exascale Computing-SPPEXA 2016-2019
Lecture Notes in Computational Science and Engineering
Cham : Springer International Publishing, Lecture Notes in Computational Science and Engineering 517-543 (2020).
Atomistic simulations of large biomolecular systems with chemical variability such as constant pH dynamic protonation offer multiple challenges in high performance computing. One of them is the correct treatment of the involved electrostatics in an e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74f85db29d86cc358028b596ef7a01f9
https://doi.org/10.1007/978-3-030-47956-5_17
https://doi.org/10.1007/978-3-030-47956-5_17
Autor:
Carsten Kutzner
Publikováno v:
Sales Excellence. 29:26-27
Autor:
Carsten Kutzner
Publikováno v:
Sales Excellence. 29:40-41
Publikováno v:
eLife
eLife, Vol 8 (2019)
eLife, Vol 8 (2019)
We present a correlation-driven molecular dynamics (CDMD) method for automated refinement of atomistic models into cryo-electron microscopy (cryo-EM) maps at resolutions ranging from near-atomic to subnanometer. It utilizes a chemically accurate forc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3409c428be1aa932383dac6ab309145
https://hdl.handle.net/21.11116/0000-0003-3DF4-621.11116/0000-0003-3DF5-521.11116/0000-0003-1C93-8
https://hdl.handle.net/21.11116/0000-0003-3DF4-621.11116/0000-0003-3DF5-521.11116/0000-0003-1C93-8