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 Contribution to a book Devodier, M.FZJ* ; Gholami, S. ; Dmitrieva, N.FZJ* ; Alfonso-Prieto, M.FZJ* ; Fahlke, C.FZJ* ; Carloni, P. (Corresponding author)FZJ*
Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters
2026Handbook of Electronic Structure Theory / Devodier, Marta ; : Elsevier, 2026, ; ISBN: 9780443265969 ; doi:10.1016/B978-0-443-26596-9.00010-7 Amsterdam, London, Cambridge : Elsevier 703-716 (2026) [10.1016/B978-0-443-26596-9.00010-7]2026 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bondar, A.-N. (Corresponding author)FZJ* ; Lešnik, S. ; Hristova, K. ; Wimley, W. C. (Corresponding author)
pH-Responsive peptide nanopores are stabilized by lipid and water-mediated hydrogen bonding networks
Nanoscale 18(7), 3598 - 3612 (2026) [10.1039/D5NR03276H]2026   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Shivakumar, S. (First author)FZJ* ; Frumenzio, G. (First author) ; Musiani, F. ; Affinito, F. ; Ippoliti, E.FZJ* ; Raghavan, B. ; Rossetti, G.FZJ* ; Mandelli, D. (Corresponding author)FZJ* ; Carloni, P. (Corresponding author)FZJ*
MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations
Journal of chemical information and modeling 66(5), 2458–2465 (2026) [10.1021/acs.jcim.5c03185]2026   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Damjanovic, A. (Corresponding author) ; Carnevale, V. (Corresponding author) ; Hater, T. (Corresponding author)FZJ* ; Sultan, N. ; Rossetti, G.FZJ* ; Diaz, S. (Corresponding author)FZJ* ; Carloni, P. (Corresponding author)FZJ*
From Atoms to Neuronal Spikes: A Multiscale Simulation Framework
Journal of chemical theory and computation 22(2), 783-793 (2026) [10.1021/acs.jctc.5c01793]2026   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. ; Bonollo, G. ; Colombo, G. ; Ruggerone, P. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ*
Common characteristics of variants linked to autism spectrum disorder in the WAVE regulatory complex
Frontiers in computational neuroscience 19, 1704350 (2025) [10.3389/fncom.2025.1704350]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Scherlo, M. ; Phillips, D. ; Künne, R. ; Ippoliti, E.FZJ* ; Gerwert, K. ; Kötting, C. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ* ; Mey, A. S. J. S. (Corresponding author) ; Rudack, T. (Corresponding author)
IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning
The journal of physical chemistry / B 129(45), 11652–11665 (2025) [10.1021/acs.jpcb.5c04866]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. ; Bonollo, G. ; Colombo, G. ; Ruggerone, P. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ*
Impact of Genetic Variants Associated with Neurodevelopmental Disorders on the WAVE Regulatory Complex
Journal of chemical information and modeling 65(14), 7399 - 7405 (2025) [10.1021/acs.jcim.5c01162]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Raghavan, B.FZJ* ; De Vivo, M. ; Carloni, P. (Corresponding author)FZJ*
Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations
PLOS ONE 20(6), e0326425 (2025) [10.1371/journal.pone.0326425]2025   Files BibTeX | EndNote: XML, Text | RIS

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 Kelly, M. S. ; Capelli, R. ; Dima, R. I. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ*
Role of Residues Undergoing Hereditary Spastic Paraplegias Mutations: Insights from Simulating the Spiral to Ring Transition in Katanin
Journal of chemical information and modeling 65(9), acs.jcim.5c00421 (2025) [10.1021/acs.jcim.5c00421]2025   Files BibTeX | EndNote: XML, Text | RIS

All known publications ...
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