INM-9

⇦ Computational Biomedicine   ⇧ INM ⇧

Recent Publications

All known publications ...
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http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Castilla, F.FZJ* ; Lugo, V.FZJ* ; Miranda-Laferte, E.FZJ* ; Jordan, N.FZJ* ; Huesgen, P. F. ; Santiago-Schübel, B. (Corresponding author)FZJ* ; Alfonso-Prieto, M. (Corresponding author)FZJ* ; Hidalgo, P. (Corresponding author)FZJ*
Mapping the interaction surface between CaVβ and actin and its role in calcium channel clearance
Nature Communications 16(1), 4352 (2025) [10.1038/s41467-025-59548-x]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Rizzi, A.FZJ* ; Mandelli, D. (Corresponding author)FZJ*
High performance-oriented computer aided drug design approaches in the exascale era
Expert opinion on drug discovery 20(3), 391-400 (2025) [10.1080/17460441.2025.2468289]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Paiva, P.Extern* ; Ippoliti, E.FZJ* ; Carloni, P.FZJ* ; Fernandes, P. A.Extern* ; Ramos, M. J. (Corresponding author)Extern*
Atomistic adsorption of PETase onto large-scale PET 3D-models that mimic reality
Physical chemistry, chemical physics 27(4), 2139 - 2150 (2025) [10.1039/D4CP03488K]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article 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
Protein science 34(1), e5238 (2025) [10.1002/pro.5238]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Carloni, P. (Corresponding author)FZJ* ; Sanbonmatsu, K. (Corresponding author)Extern*
Exascale simulations and beyond
Current opinion in structural biology 89, 102939 - (2024) [10.1016/j.sbi.2024.102939]2024 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schimunek, J. ; Seidl, P. ; Elez, K. ; et al
A community effort to discover small molecule SARS-CoV-2 inhibitors
Molecular informatics 43(1), e202300262 (2024) [10.1002/minf.202300262]2024   Files BibTeX | EndNote: XML, Text | RIS

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 Talk (non-conference) (Invited) Bergeest, C. (Corresponding author)FZJ* ; Alfonso-Prieto, M.FZJ* ; Rizzi, A.FZJ* ; Mandelli, D.FZJ* ; Assent, I.FZJ* ; Berlage, T. ; Rossetti, G.FZJ*
Data-Driven Approaches to Rational Design of Covalent Drugs
2024Annual HDS-LEE Retreat, RWTH AachenJülich, RWTH Aachen, Germany, 9 Sep 2024 - 10 Sep 20242024-09-092024-09-10 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Poster (After Call) Bergeest, C. (First author)FZJ* ; Alfonso-Prieto, M.FZJ* ; Rizzi, A.FZJ* ; Mandelli, D.FZJ* ; Assent, I.FZJ* ; Berlage, T. ; Rossetti, G. (Corresponding author)FZJ*
From Covalent Docking to QM/MM Simulations: A continuous Pipeline using Snakemake
2024INM Retreat 2024, RWTH AachenJülich, RWTH Aachen, Germany, 19 Nov 2024 - 20 Nov 20242024-11-192024-11-20 BibTeX | EndNote: XML, Text | RIS

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