IAS-5

⇧ IAS ⇧   Computational Biomedicine ⇨

Recent Publications

All known publications ...
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http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ortega-Ramírez, A. M. ; Albani, S.FZJ* ; Bachmann, M. ; Schmidt, A. ; Pinoé-Schmidt, M. ; Assmann, M. ; Augustinowski, K. ; Rossetti, G.FZJ* ; Gründer, S. (Corresponding author)
A conserved peptide-binding pocket in HyNaC/ASIC ion channels
Proceedings of the National Academy of Sciences of the United States of America 121(41), e2409097121 (2024) [10.1073/pnas.2409097121]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Preprint Xie, S.FZJ* ; Zuo, K. (Corresponding author)FZJ* ; De Rubeis, S. ; Ruggerone, P. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ*
Molecular basis of the CYFIP2 and NCKAP1 autism-linked variants in the WAVE regulatory complex
[10.26434/chemrxiv-2024-x3sn8]   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Maleeva, G. ; Nin-Hill, A. ; Wirth, U. ; Rustler, K. ; Ranucci, M. ; Opar, E. ; Rovira, C. ; Bregestovski, P. ; Zeilhofer, H. U. ; König, B. ; Alfonso-Prieto, M. (Corresponding author)FZJ* ; Gorostiza, P. (Corresponding author)
Light-Activated Agonist-Potentiator of GABA A Receptors for Reversible Neuroinhibition in Wildtype Mice
Journal of the American Chemical Society 146(42), 28822-28831 (2024) [10.1021/jacs.4c08446]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Malapally, N. (First author)FZJ* ; Bolnykh, V. ; Suarez, E.FZJ* ; Carloni, P.FZJ* ; Lippert, T.FZJ* ; Mandelli, D. (Corresponding author)FZJ*
3D DFT by block tensor-matrix multiplication via a modified Cannon's algorithm: Implementation and scaling on distributed-memory clusters with fat tree networks
Journal of parallel and distributed computing 193, 104945 - (2024) [10.1016/j.jpdc.2024.104945]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Abstract Bondar, A.-N.FZJ* ; Hristova, K. ; Wimley, W. C.
Mechanism by which water interactions stabilize a pH-dependent membrane pore
2024Biophysical Society Meeting, PhiladelphiaPhiladelphia, USA, 10 Feb 2024 - 14 Feb 20242024-02-102024-02-14 (2024) [10.1016/j.bpj.2023.11.2011]2024   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Abstract Kelly, M. S. ; Capelli, R. ; Kahawatte, S. ; Wijethunga, H. ; Carloni, P.FZJ* ; Dima, R. I.
Optimizing biophysical predictor selection for katanin allosteric transitions via metadynamics and machine learning
2024Biophysical Society Meeting, PhiladelphiaPhiladelphia, USA, 10 Feb 2024 - 14 Feb 20242024-02-102024-02-14 (2024) [10.1016/j.bpj.2023.11.1698]2024   Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mandelli, D. (Corresponding author)FZJ*
Effective Data-Driven Collective Variables for Free Energy Calculations from Metadynamics of Paths
PNAS nexus 3(4), 159 (2024) [10.1093/pnasnexus/pgae159]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Beck, T. L. (Corresponding author) ; Carloni, P.FZJ* ; Asthagiri, D. N.
All-Atom Biomolecular Simulation in the Exascale Era
Journal of chemical theory and computation 20(5), 1777 - 1782 (2024) [10.1021/acs.jctc.3c01276]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Preprint Dmitrieva, N.FZJ* ; Gholami, S.FZJ* ; Alleva, C. ; Carloni, P.FZJ* ; Alfonso-Prieto, M.FZJ* ; Fahlke, C. (Corresponding author)FZJ*
Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters
bioRxiv beta (2024) [10.1101/2024.02.07.579339]2024   Files  Fulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Preprint Pirona, L. ; Ballabio, F. ; Alfonso-Prieto, M.FZJ* ; Capelli, R. (Corresponding author)
Calcium-driven In Silico Inactivation of a Human Olfactory Receptor
bioRxiv beta (2024) [10.1101/2024.01.31.578070]2024   Files BibTeX | EndNote: XML, Text | RIS

All known publications ...
Download: BibTeX | EndNote XML,  Text | RIS |