Publications
Les Archives Ouvertes de l'Université de Genève constituent une plateforme numérique dynamique qui joue un rôle essentiel dans la diffusion et la préservation de la production intellectuelle de l'institution. Cette initiative s'inscrit dans la volonté de favoriser l'accès libre à la connaissance et de promouvoir la visibilité des travaux de recherche menés au sein de l'université.
Pre-prints
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Energetic cross-talk of filter gate and lower helices drives polymodal regulation and disease in TREK K2P channels B Türkaydin, V Rizzi, C Benkerdagh, S Ghysbrecht, S Aureli, T Baukrowitz, M Schewe, FL Gervasio, H Sun bioRxiv (2026) View publication |
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How specific structural differences of Bcl2 proteins modulate the interaction with BH3 domains and apoptotic function A Hanke, C Elsner, S Aureli, E Bordignon, FL Gervasio bioRxiv (2026) View publication |
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Buprenorphine Restricts the Conformational Landscape of the μ-Opioid Receptor S Aureli, M Bzowka, N Piasentin, M Fuss, FL Gervasio bioRxiv (2026) View publication |
2026
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Structural and dynamic basis of indirect apoptosis inhibition by Bcl-xL: A case study with Bid C Elsner, A Hanke, O Vadas, FL Gervasio, E Bordignon Proceedings of the National Academy of Sciences (2026) View publication |
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Molecular basis of mitogen-activated protein kinase ERK2 activation by its upstream kinase MEK1 J von Velsen, P Juyoux, N Piasentin, H Fisher, K Lapouge, O Vadas, FL Gervasio, MW Bowler eLife (2026) View publication |
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CryptoBank: A resource for the identification and prediction of cryptic sites in proteins PF Martinez, T Fröhlking, A Borsatto, FL Gervasio Science Advances (2026) View publication |
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Exploring the Structural Basis of Cryptic Pocket Formation Driven by Extensive Protein Conformational Changes in Drug Targets MP Bemelmans, A Borsatto, S Marsili, FL Gervasio, V Pande Journal of Chemical Theory and Computation, 2026. View publication |
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Application of Language Models for the Analysis of Adverse Drug Events in Pharmaceutical Research and Development: Scoping Review O Schreier, A Yazdani, I Galdadas, R Kabak, FL Gervasio, G Mu, D Teodoro JMIR AI (2026) View publication |
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A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies S Aureli, N Piasentin, T Frohlking, V Rizzi, FL Gervasio The Journal of Physical Chemistry Letters (2026) View publication |
2025
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Title M Schulze, T Khakhula, N Piasentin, S Aureli, V Rizzi, FL Gervasio Journal (2025) View publication |
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The Arch from the Stones: Understanding Protein Folding Energy Landscapes via Bioinspired Collective Variables V Rizzi, M Héritier, N Piasentin, S Aureli, FL Gervasio The Journal of Physical Chemistry Letters (2025) View publication |
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Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta‑1 Adrenergic Receptor Activation S Aureli, V Rizzi, N Piasentin, FLuigi Gervasio Journal of Chemical Theory and Computation (2025) View publication |
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Targeting mutant EGFR in non-small cell lung cancer in the context of cell adaptation and resistance SK Roberts, I Galgadas, DT Clarke, LC Zanetti-Domingues, FL Gervasio, ML Martin-Fernandez Drug Discovery Today (2025) View publication |
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The need to implement FAIR principles in biomolecular simulations RE Amaro et al. Nature methods (2025) View publication |
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PLUMED Tutorials: A collaborative, community-driven learning ecosystem GA Tribello et al. The Journal of chemical physics (2025) View publication |
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Computational advances in discovering cryptic pockets for drug discovery MP Bemelmans, Z Cournia, KL Damm-Ganamet, FL Gervasio, V Pande Current Opinion in Structural Biology (2025) View publication |
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Archaeal NusA2 is the ancestor of ribosomal protein eS7 in eukaryotes DK Phung, S Pilotto, D Matelska, F Blombach, N Pinotsis, L Hovan, FL Gervasio, F Werner Structure (2025) View publication |
2024
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Host–guest binding free energies à la carte: An automated oneopes protocol P Febrer Martinez, V Rizzi, S Aureli, FL Gervasio Journal of Chemical Theory and Computation (2024) View publication |
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Investigating ligand-mediated conformational dynamics of pre-miR21: A machine-learning-aided enhanced sampling study S Aureli, F Bellina, V Rizzi, FL Gervasio Journal of Chemical Information and Modeling (2024) View publication |
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Absolute binding free energies with OneOPES M Karrenbrock, A Borsatto, V Rizzi, D Lukauskis, S Aureli, FL Gervasio The journal of physical chemistry letters (2024) View publication |
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DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables T Fröhlking, V Rizzi, S Aureli, FL Gervasio The Journal of Chemical Physics (2024) View publication |
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Structural basis of connexin-36 gap junction channel inhibition X Ding, S Aureli, A Vaithia, P Lavriha, D Schuster, B Khanppnavar, X Li, TB Blum, P Picotti, FL Gervasio, VM Korkhov Cell discovery (2024) View publication |
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Deep learning path-like collective variable for enhanced sampling molecular dynamics T Fröhlking, L Bonati, V Rizzi, FL Gervasio The Journal of Chemical Physics (2024) View publication |
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SWISH-X, an expanded approach to detect cryptic pockets in proteins and at protein–protein interfaces A Borsatto, E Gianquinto, V Rizzi, FL Gervasio Journal of Chemical Theory and Computation (2024) View publication |
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Drug-resistant EGFR mutations promote lung cancer by stabilizing interfaces in ligand-free kinase-active EGFR oligomers R Sumanth Iyer, SR Needham, I Galdadas, BM Davis, SK Roberts, RCH Man, LC Zanetti-Domingues, DT Clarke, GO Fruhwirth, PJ Parker, DJ Rolfe, FL Gervasio, ML Martin-Fernandez Nature communications (2024) View publication |
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Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor JC Calderón, P Ibrahim, D Gobbo, FL Gervasio, T Clark Journal of Chemical Information and Modeling (2024) View publication |
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Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations M Karrenbrock, V Rizzi, P Procacci, FL Gervasio The Journal of Physical Chemistry B (2024) View publication |
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Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class AG‑Protein-Coupled Receptors JC Calderón, E Plut, M Keller, C Cabrele, O Reiser, FL Gervasio, T Clark Journal of Chemical Information and Modeling (2024) View publication |
2023
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Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action JC Calderon, P Ibrahim, D Gobbo, FL Gervasio, T Clark Journal of chemical information and modeling (2023) View publication |
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Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation J Pauline, I Galdadas, D Gobbo, J von Velsen, M Pelosse, M Tully, O Vadas, FL Gervasio, E Pellegrini, MW Bowler Science (2023) View publication |
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OneOPES, a Combined Enhanced Sampling Method to Rule Them All V Rizzi, S Aureli, N Ansari, FL Gervasio Journal of Chemical Theory and Computation (2023) View publication |
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Structure of the connexin-43 gap junction channel in a putative closed state C Qi, SA Gutierrez, P Lavriha, A Othman, D Lopez-Pigozzi, E Bayraktar, D Schuster, P Picotti, N Zamboni, M Bortolozzi, FL Gervasio, VM Korkhov Elife (2023) View publication |
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The action of physiological and synthetic steroids on the calcium channel CatSper in human sperm L Wehrli, I Galdadas, L Voirol, M Smieško, Y Cambet, V Jaquet, S Guerrier, FL Gervasio, S Nef, R Rahban Frontiers in Cell and Developmental Biology (2023) View publication |
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General metadynamics protocol to simulate activation/deactivation of class A GPCRs: proof of principle for the serotonin receptor JC Calderón, P Ibrahim, D Gobbo, FL Gervasio, T Clark Journal of Chemical Information and Modeling (2023) View publication |
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Subcellular location defines GPCR signal transduction A Radoux-Mergault, L Oberhauser, S Aureli, FL Gervasio, M Stoeber Science Advances (2023) View publication |
2022
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Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography A Borsatto, O Akkad, I Galdadas, S Ma, S Damfo, S Haider, F Kozielski, C Estarellas, FL Gervasio Elife (2022) View publication |
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Open binding pose metadynamics: An effective approach for the ranking of protein–ligand binding poses D Lukauskis, ML Samways, S Aureli, BP Cossins, RD Taylor, FL Gervasio Journal of Chemical Information and Modeling (2022) View publication |
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Design, synthesis, and anticancer activity of a selenium-containing galectin-3 and galectin-9N inhibitor S Di Gaetano, L Pirone, I Galdadas, S Traboni, A Iadonisi, E Pedone, M Saviano, FL Gervasio, D Capasso International journal of molecular sciences (2022) View publication |
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Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G‑Quadruplex S Haldar, Y Zhang, Y Xia, B Islam, S Liu, FL Gervasio, AJ Mulholland, ZAE Waller, D Wei, S Haider Journal of the American Chemical Society (2022) View publication |
2021
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A different perspective for nonphotochemical quenching in plant antenna complexes E Cignoni, M Lapillo, L Cupellini, S Acosta-Gutiérrez, FL Gervasio, B Mennucci Nature communications (2021) View publication |
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Amphiphilic histidine-based oligopeptides exhibit pH-reversible fibril formation C Noble Jesus, R Evans, J Forth, C Estarellas, FL Gervasio, G Battaglia ACS Macro Letters (2021) View publication |
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Structural basis of the effect of activating mutations on the EGF receptor I Galdadas, L Carlino, RA Ward, SJ Hughes, S Haider, FL Gervasio Elife (2021) View publication |
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Aromatic side-chain flips orchestrate the conformational sampling of functional loops in human histone deacetylase 8 VK Shukla, L Siemons, FL Gervasio, DF Hansen Chemical Science (2021) View publication |
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Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant S Ilmjärv, F Abdul, S Acosta-Gutiérrez, C Estarellas, I Galdadas, M Casimir, M Alessandrini, FL Gervasio, K Karl-Heinz Scientific reports (2021) View publication |
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Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics I Galdadas, S Qu, ASF Oliveira, E Olehnovics, AR Mack, MF Mojica, PK Agarwal, CL Tooke, FL Gervasio, J Spencer, RA Bonomo, AJ Mulholland, S Haider Elife (2021) View publication |
2020
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A combined activation mechanism for the glucagon receptor G Mattedi, S Acosta-Gutiérrez, T Clark, FL Gervasio Proceedings of the National Academy of Sciences (2020) View publication |
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Combining machine learning and enhanced sampling techniques for efficient and accurate calculation of absolute binding free energies R Evans, L Hovan, GA Tribello, BP Cossins, C Estarellas, FL Gervasio Journal of chemical theory and computation (2020) View publication |
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Unravelling the effect of the E545K mutation on PI3Kα kinase I Galdadas, FL Gervasio, Z Cournia Chemical science (2020) View publication |
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Investigating cryptic binding sites by molecular dynamics simulations A Kuzmanic, GR Bowman, J Juarez-Jimenez, J Michel, FL Gervasio Accounts of chemical research (2020) View publication |
For further publications, please check Google Scholar.