Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Thomas Ullmann"'
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
Publikováno v:
Companion Proceedings 10th International Conference on Learning Analytics & Knowledge (LAK20
Companion Proceedings 10th International Conference on Learning Analytics & Knowledge (LAK20)
The Open University (ORO-Open Research Online)
Companion Proceedings 10th International Conference on Learning Analytics & Knowledge (LAK20)
The Open University (ORO-Open Research Online)
Reflective writing is known to be an effective activity to increase students' learning. However, there is limited literature in reflective writing assessment criteria in the context of computer science (CS) education. In this paper, we aim to explore
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::05c4ff8d0486df3218c1a73ab9cbed7b
Publikováno v:
Journal of Chemical Theory and Computation
In constant pH molecular dynamics simulations, the protonation states of titratable sites can respond to changes of the pH and of their electrostatic environment. Consequently, the number of protons bound to the biomolecule, and therefore the overall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16d0e3e4c50723e3c0fe3907924c8eff
https://doi.org/10.1021/acs.jctc.5b01160
https://doi.org/10.1021/acs.jctc.5b01160
Autor:
Helmut Grubmueller, R. Thomas Ullmann
Publikováno v:
Biophysical Journal. 118:138a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ccd6ae6e11f86da32786224bbe3694b
https://doi.org/10.1016/j.bpj.2019.11.881
https://doi.org/10.1016/j.bpj.2019.11.881
Autor:
Ivo Kabadshow, Holger Dachsel, Carsten Kutzner, Berk Hess, R. Thomas Ullmann, Helmut Grubmüller, Andreas Beckmann, Bartosz Kohnke, David Haensel
Publikováno v:
Biophysical Journal
A Flexible, GPU - Powered Fast Multipole Method for Realistic Biomolecular Simulations in Gromacs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca1e7ca666976b6ced2a68fa3cc6f110
https://hdl.handle.net/11858/00-001M-0000-002D-785C-511858/00-001M-0000-002D-785E-1
https://hdl.handle.net/11858/00-001M-0000-002D-785C-511858/00-001M-0000-002D-785E-1
Publikováno v:
Biophysical Journal
Ion channels play a fundamental role in maintaining vital electrochemical gradients across the cell membrane and in enabling electrical signaling in cells. Understanding their functional mechanism is crucial for facilitating drug design on this impor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40256ce5f3bc01eeeace580f90339a03
https://hdl.handle.net/11858/00-001M-0000-002D-74BA-211858/00-001M-0000-002D-74B8-6
https://hdl.handle.net/11858/00-001M-0000-002D-74BA-211858/00-001M-0000-002D-74B8-6
Publikováno v:
The Journal of Physical Chemistry B. 116:9690-9703
Amt-1 from Archaeoglobus fulgidus (AfAmt-1) belongs to the Amt/Rh family of ammonium/ammonia transporting membrane proteins. The transport mode and the precise microscopic permeation mechanism utilized by these proteins are intensely debated. Open qu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffe29bedda2ea095c82e2f49f74a25cc
https://doi.org/10.1021/jp305440f
https://doi.org/10.1021/jp305440f
Gromex: Electrostatics with Chemical Variability for Realistic Molecular Simulations on the Exascale
Autor:
Holger Dachsel, Berk Hess, R. Thomas Ullmann, Helmut Grubmüller, Ivo Kabadshow, Carsten Kutzner, David Haensel, Bartosz Kohnke, Andreas Beckmann
Publikováno v:
Biophysical Journal
Molecular electrostatics, notably in proteins and other macromolecules, is complicated by the presence of titratable sites which occur in different forms whose charge distribution differs, e.g., due to protonation or reduction in response to changes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3955f7d714f042db16597eb02dd5b0d
https://doi.org/10.1016/j.bpj.2016.11.976
https://doi.org/10.1016/j.bpj.2016.11.976
Autor:
G. Matthias Ullmann, R. Thomas Ullmann
Publikováno v:
The Journal of Physical Chemistry B. 115:10346-10359
We used free energy calculations within a continuum electrostatics model to analyze the coupling of protonation, reduction, and conformational change in azurin from Pseudomonas aeruginosa (PaAz). PaAz was characterized extensively with a variety of e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4d08cf3e5cd7ebcfe06e503dfa7499a
https://doi.org/10.1021/jp204644h
https://doi.org/10.1021/jp204644h