Publications of INM-9 in 2025

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Carloni, P. (Corresponding author)FZJ* ; Rossetti, G.FZJ* ; Müller, C. E.
Rational Design of Ligands with Optimized Residence Time
ACS pharmacology & translational science 8(2), 613 - 615 (2025) [10.1021/acsptsci.4c00740]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Hoang, G. L.FZJ* ; Röck, M. ; Tancredi, A. ; Magauer, T. ; Mandelli, D.FZJ* ; Schulz, J. B.FZJ* ; Krauss, S. ; Rossetti, G.FZJ* ; Tollinger, M. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ*
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements
The journal of physical chemistry letters 16(7), 1702 - 1708 (2025) [10.1021/acs.jpclett.4c03456]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 Embargoed OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Bertalan, É. ; Rodrigues, M. J. ; Schertler, G. F. X. ; Bondar, A.-N. (Corresponding author)FZJ*
Graph‐based algorithms to dissect long‐distance water‐mediated H‐bond networks for conformational couplings in GPCRs
British journal of pharmacology 182(14), bph.16387 (2025) [10.1111/bph.16387]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Bergeest, C.FZJ* ; Alfonso-Prieto, M.FZJ* ; Rizzi, A.FZJ* ; Mandelli, D.FZJ* ; Assent, I.FZJ* ; Berlage, T. ; Rossetti, G.FZJ*
Towards Automation of Molecular Simulations of Covalent Drugs
2025INM retreat 2025, RWTH AachenJülich, RWTH Aachen, Germany, 28 Nov 2025 - 28 Nov 20252025-11-282025-11-28 BibTeX | EndNote: XML, Text | RIS

Journal Article Reichard, J. ; Wolff, P. ; Xie, S.FZJ* ; Zuo, K. ; Fullio, C. L. ; Du, J. ; Graff, S.FZJ* ; Linde, J. ; Yildiz, C. B. ; Pitschelatow, G. ; Nabbefeld, G. ; Dorp, L. ; Vollmer, J. ; Biemans, L. ; Kempf, S. ; Singh, M. ; Mohan, K. N. ; Kuo, C.-C. ; Vogel, T. ; Carloni, P.FZJ* ; Musall, S.FZJ* ; Zimmer-Bensch, G. (Corresponding author)
DNMT1-mediated regulation of somatostatin-positive interneuron migration impacts cortical architecture and function
Nature Communications 16(1), 6834 (2025) [10.1038/s41467-025-62114-0]2025 DBCoverage Files BibTeX | EndNote: XML, Text | RIS

Last Modified: 21.01.2025