Andrea Cavalli (A Cavalli)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 52

Top Topics

Cystic Fibrosis

Molecular Dynamics

Top Venues

Journal of medicinal chemistry

Journal of chemical theory and computation

Journal of chemical information and modeling

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Beatrice Balboni, Roberto Marotta, Francesco Rinaldi, Giulia Milordini, Giulia Varignani, Stefania Girotto, Andrea Cavalli
An integrative structural study of the human full-length RAD52 at 2.2 Å resolution. Communications biology 7 (1) (2024)
Beatrice Balboni, Roberto Marotta, Francesco Rinaldi, Giulia Milordini, Giulia Varignani, Stefania Girotto, Andrea Cavalli
An integrative structural study of the human full-length RAD52 at 2.2 Å resolution. Communications biology 7 (1) (2024)
Stefano Martire, Sergio Decherchi, Andrea Cavalli
OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential. Journal of chemical theory and computation 20 (14) (2024)
Beatrice Balboni, Roberto Marotta, Francesco Rinaldi, Giulia Milordini, Giulia Varignani, Stefania Girotto, Andrea Cavalli
An integrative structural study of the human full-length RAD52 at 2.2 Å resolution. Communications biology 7 (1) (2024)
Stefano Martire, Sergio Decherchi, Andrea Cavalli
OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential. Journal of chemical theory and computation (2024)
Sergio Decherchi, Andrea Cavalli
Optimal Transport for Free Energy Estimation. The journal of physical chemistry letters 14 (6) (2023)
Sergio Decherchi, Giovanni Ciccotti, Andrea Cavalli
Regularized Bennett and Zwanzig free energy estimators. The Journal of chemical physics 158 (12) (2023)
Maximilian Wranik, Tobias Weinert, Chavdar Slavov, Tiziana Masini, Antonia Furrer, Natacha Gaillard, Dario Gioia, Marco Ferrarotti, Daniel James, Hannah Louise Glover, Melissa Carrillo, Demet Kekilli, Robin Stipp, Petr Skopintsev, Steffen Brünle, Tobias Mühlethaler, John H Beale, Dardan Gashi, Karol Nass, Dmitry Ozerov, Philip J M Johnson, Claudio Cirelli, Camila Bacellar, Markus Braun, Meitian Wang, Florian S N Dworkowski, Christopher J Milne, Andrea Cavalli, Josef Wachtveitl, Michel O Steinmetz, Joerg Standfuss
Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography. Nature communications 14 (1) (2023)
Naomi Scarano, Francesco Di Palma, Nicola Origlia, Francesca Musumeci, Silvia Schenone, Sonia Spinelli, Mario Passalacqua, Elena Zocchi, Laura Sturla, Elena Cichero, Andrea Cavalli
New Insights into the LANCL2- ABA Binding Mode towards the Evaluation of New LANCL Agonists. Pharmaceutics 15 (12) (2023)
Sergio Decherchi, Andrea Cavalli
Optimal Transport for Free Energy Estimation. The journal of physical chemistry letters 14 (6) (2023)
Riccardo Aguti, Mattia Bernetti, Stefano Bosio, Sergio Decherchi, Andrea Cavalli
On the allosteric puzzle and pocket crosstalk through computational means. The Journal of chemical physics 158 (16) (2023)
Sergio Decherchi, Andrea Cavalli
Optimal Transport for Free Energy Estimation. The journal of physical chemistry letters 14 (6) (2023)
Sergio Decherchi, Andrea Cavalli
Optimal Transport for Free Energy Estimation. The journal of physical chemistry letters (2023)
Irene Brusa, Elvira Sondo, Emanuela Pesce, Valeria Tomati, Dario Gioia, Federico Falchi, Beatrice Balboni, Jose Antonio Ortega Martínez, Marina Veronesi, Elisa Romeo, Natasha Margaroli, Maurizio Recanatini, Stefania Girotto, Nicoletta Pedemonte, Marinella Roberti, Andrea Cavalli
Innovative Strategy toward Mutant CFTR Rescue in Cystic Fibrosis: Design and Synthesis of Thiadiazole Inhibitors of the E3 Ligase RNF5. Journal of medicinal chemistry (2023)
Riccardo Aguti, Mattia Bernetti, Stefano Bosio, Sergio Decherchi, Andrea Cavalli
On the allosteric puzzle and pocket crosstalk through computational means. The Journal of chemical physics 158 (16) (2023)
Sarmistha Majumdar, Francesco Di Palma, Francesca Spyrakis, Sergio Decherchi, Andrea Cavalli
Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome. Journal of chemical information and modeling (2023)
Maximilian Wranik, Tobias Weinert, Chavdar Slavov, Tiziana Masini, Antonia Furrer, Natacha Gaillard, Dario Gioia, Marco Ferrarotti, Daniel James, Hannah Louise Glover, Melissa Carrillo, Demet Kekilli, Robin Stipp, Petr Skopintsev, Steffen Brünle, Tobias Mühlethaler, John H Beale, Dardan Gashi, Karol Nass, Dmitry Ozerov, Philip J M Johnson, Claudio Cirelli, Camila Bacellar, Markus Braun, Meitian Wang, Florian S N Dworkowski, Christopher J Milne, Andrea Cavalli, Josef Wachtveitl, Michel O Steinmetz, Joerg Standfuss
Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography. Nature communications 14 (1) (2023)
Maximilian Wranik, Tobias Weinert, Chavdar Slavov, Tiziana Masini, Antonia Furrer, Natacha Gaillard, Dario Gioia, Marco Ferrarotti, Daniel James, Hannah Louise Glover, Melissa Carrillo, Demet Kekilli, Robin Stipp, Petr Skopintsev, Steffen Brünle, Tobias Mühlethaler, John H Beale, Dardan Gashi, Karol Nass, Dmitry Ozerov, Philip J M Johnson, Claudio Cirelli, Camila Bacellar, Markus Braun, Meitian Wang, Florian S N Dworkowski, Christopher J Milne, Andrea Cavalli, Josef Wachtveitl, Michel O Steinmetz, Joerg Standfuss
Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography. Nature communications 14 (1) (2023)
Maximilian Wranik, Tobias Weinert, Chavdar Slavov, Tiziana Masini, Antonia Furrer, Natacha Gaillard, Dario Gioia, Marco Ferrarotti, Daniel James, Hannah Louise Glover, Melissa Carrillo, Demet Kekilli, Robin Stipp, Petr Skopintsev, Steffen Brünle, Tobias Mühlethaler, John H Beale, Dardan Gashi, Karol Nass, Dmitry Ozerov, Philip J M Johnson, Claudio Cirelli, Camila Bacellar, Markus Braun, Meitian Wang, Florian S N Dworkowski, Christopher J Milne, Andrea Cavalli, Josef Wachtveitl, Michel O Steinmetz, Joerg Standfuss
Watching the release of a photopharmacological drug from tubulin using time-resolved serial crystallography. Nature communications 14 (1) (2023)
Naomi Scarano, Francesco Di Palma, Nicola Origlia, Francesca Musumeci, Silvia Schenone, Sonia Spinelli, Mario Passalacqua, Elena Zocchi, Laura Sturla, Elena Cichero, Andrea Cavalli
New Insights into the LANCL2- ABA Binding Mode towards the Evaluation of New LANCL Agonists. Pharmaceutics 15 (12) (2023)
Beatrice Balboni, Mirco Masi, Walter Rocchia, Stefania Girotto, Andrea Cavalli
GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier? International journal of molecular sciences 24 (8) (2023)
Riccardo Aguti, Mattia Bernetti, Stefano Bosio, Sergio Decherchi, Andrea Cavalli
On the allosteric puzzle and pocket crosstalk through computational means. The Journal of chemical physics 158 (16) (2023)
Beatrice Balboni, Mirco Masi, Walter Rocchia, Stefania Girotto, Andrea Cavalli
GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier? International journal of molecular sciences 24 (8) (2023)
Beatrice Balboni, Mirco Masi, Walter Rocchia, Stefania Girotto, Andrea Cavalli
GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier? International journal of molecular sciences 24 (8) (2023)
Greta Bagnolini, Beatrice Balboni, Fabrizio Schipani, Dario Gioia, Marina Veronesi, Francesca De Franco, Cansu Kaya, Ravindra P Jumde, Jose Antonio Ortega, Stefania Girotto, Anna Katharina Herta Hirsch, Marinella Roberti, Andrea Cavalli
Identification of RAD51-BRCA2 Inhibitors Using N -Acylhydrazone-Based Dynamic Combinatorial Chemistry. ACS medicinal chemistry letters 13 (8) (2022)
Tobias Mühlethaler, Lampros Milanos, Jose Antonio Ortega, Thorsten B Blum, Dario Gioia, Bibhas Roy, Andrea E Prota, Andrea Cavalli, Michel O Steinmetz
Rational Design of a Novel Tubulin Inhibitor with a Unique Mechanism of Action. Angewandte Chemie (International ed. in English) 61 (25) (2022)
Irene Brusa, Elvira Sondo, Federico Falchi, Nicoletta Pedemonte, Marinella Roberti, Andrea Cavalli
Proteostasis Regulators in Cystic Fibrosis: Current Development and Future Perspectives. Journal of medicinal chemistry 65 (7) (2022)
Mattia Bernetti, Riccardo Aguti, Stefano Bosio, Maurizio Recanatini, Matteo Masetti, Andrea Cavalli
Computational drug discovery under RNA times. QRB discovery 3 (2022)
Monica Barone, Simone Rampelli, Elena Biagi, Sine Mandrup Bertozzi, Federico Falchi, Andrea Cavalli, Andrea Armirotti, Patrizia Brigidi, Silvia Turroni, Marco Candela
Searching for New Microbiome-Targeted Therapeutics through a Drug Repurposing Approach. Journal of medicinal chemistry 64 (23) (2021)
Martina Bertazzo, Dorothea Gobbo, Sergio Decherchi, Andrea Cavalli
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy. Journal of chemical theory and computation 17 (8) (2021)
Laura Riccardi, Sergio Decherchi, Walter Rocchia, Giordano Zanoni, Andrea Cavalli, Fabrizio Mancin, Marco De Vivo
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint. The journal of physical chemistry letters 12 (23) (2021)
María Gálvez-Llompart, Riccardo Ocello, Laura Rullo, Serena Stamatakos, Irene Alessandrini, Riccardo Zanni, Iñaki Tuñón, Andrea Cavalli, Sanzio Candeletti, Matteo Masetti, Patrizia Romualdi, Maurizio Recanatini
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach. Journal of chemical information and modeling 61 (6) (2021)
Francesco Di Palma, Sergio Decherchi, Fátima Pardo-Avila, Sauro Succi, Michael Levitt, Gunnar von Heijne, Andrea Cavalli
Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome. Journal of chemical theory and computation (2021)
Tobias Mühlethaler, Dario Gioia, Andrea E Prota, May Elizabeth Sharpe, Andrea Cavalli, Michel O Steinmetz
Comprehensive Analysis of Binding Sites in Tubulin. Angewandte Chemie (International ed. in English) 60 (24) (2021)
Linn S M Evenseth, Riccardo Ocello, Mari Gabrielsen, Matteo Masetti, Maurizio Recanatini, Ingebrigt Sylte, Andrea Cavalli
Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study. Journal of chemical information and modeling 60 (4) (2020)
Rita Maria Concetta Di Martino, Giovanni Bottegoni, Francesca Seghetti, Debora Russo, Ilaria Penna, Alessio De Simone, Giuliana Ottonello, Sine Mandrup Bertozzi, Andrea Armirotti, Tiziano Bandiera, Federica Belluti, Andrea Cavalli
Multitarget Compounds for Bipolar Disorder: From Rational Design to Preliminary Pharmacokinetic Evaluation. ChemMedChem 15 (11) (2020)
Dorothea Gobbo, Pietro Ballone, Sergio Decherchi, Andrea Cavalli
Solubility Advantage of Amorphous Ketoprofen. Thermodynamic and Kinetic Aspects by Molecular Dynamics and Free Energy Approaches. Journal of chemical theory and computation 16 (7) (2020)
Samuel H Myers, Jose Antonio Ortega, Andrea Cavalli
Synthetic Lethality through the Lens of Medicinal Chemistry. Journal of medicinal chemistry 63 (23) (2020)
Greta Bagnolini, Domenico Milano, Marcella Manerba, Fabrizio Schipani, Jose Antonio Ortega, Dario Gioia, Federico Falchi, Andrea Balboni, Fulvia Farabegoli, Francesca De Franco, Janet Robertson, Roberto Pellicciari, Isabella Pallavicini, Sebastiano Peri, Saverio Minucci, Stefania Girotto, Giuseppina Di Stefano, Marinella Roberti, Andrea Cavalli
Synthetic Lethality in Pancreatic Cancer: Discovery of a New RAD51-BRCA2 Small Molecule Disruptor That Inhibits Homologous Recombination and Synergizes with Olaparib. Journal of medicinal chemistry 63 (5) (2020)
Sergio Decherchi, Andrea Cavalli
Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation. Chemical reviews 120 (23) (2020)
Mattia Bernetti, Matteo Masetti, Maurizio Recanatini, Rommie Elizabeth Amaro, Andrea Cavalli
An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes. Journal of chemical theory and computation 15 (10) (2019)
Dorothea Gobbo, Valentina Piretti, Rita Maria Concetta Di Martino, Shailesh Kumar Tripathi, Barbara Giabbai, Paola Storici, Nicola Demitri, Stefania Girotto, Sergio Decherchi, Andrea Cavalli
Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. Journal of chemical theory and computation 15 (8) (2019)
Mayank Singhal, Virginia Merino, Michela Rosini, Andrea Cavalli, Yogeshvar N Kalia
Controlled Iontophoretic Delivery in Vitro and in Vivo of ARN14140-A Multitarget Compound for Alzheimer's Disease. Molecular pharmaceutics 16 (8) (2019)
Tommaso Prosdocimi, Luca Mollica, Stefano Donini, Marta S Semrau, Anna Paola Lucarelli, Egidio Aiolfi, Andrea Cavalli, Paola Storici, Silvana Alfei, Chiara Brullo, Olga Bruno, Emilio Parisini
Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry 57 (19) (2018)
Martina Bertazzo, Mattia Bernetti, Maurizio Recanatini, Matteo Masetti, Andrea Cavalli
Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations. Journal of chemical information and modeling 58 (2) (2018)
Teresa De Vita, Clara Albani, Natalia Realini, Marco Migliore, Abdul Basit, Giuliana Ottonello, Andrea Cavalli
Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury. ACS chemical neuroscience 10 (3) (2018)
Doris A Schuetz, Mattia Bernetti, Martina Bertazzo, Djordje Musil, Hans-Michael Eggenweiler, Maurizio Recanatini, Matteo Masetti, Gerhard F Ecker, Andrea Cavalli
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. Journal of chemical information and modeling 59 (1) (2018)
Sergio Decherchi, Giovanni Bottegoni, Andrea Spitaleri, Walter Rocchia, Andrea Cavalli
Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery. Journal of chemical information and modeling 58 (8) (2018)
Silvia Turroni, Patrizia Brigidi, Andrea Cavalli, Marco Candela
Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside. Journal of medicinal chemistry 61 (1) (2017)
Mattia Bernetti, Matteo Masetti, Fabio Pietrucci, Martin Blackledge, Malene Ringkjobing Jensen, Maurizio Recanatini, Luca Mollica, Andrea Cavalli
Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations. The journal of physical chemistry. B 121 (41) (2017)
Federico Falchi, Elisa Giacomini, Tiziana Masini, Nicolas Boutard, Lorenza Di Ianni, Marcella Manerba, Fulvia Farabegoli, Lara Rossini, Janet Robertson, Saverio Minucci, Isabella Pallavicini, Giuseppina Di Stefano, Marinella Roberti, Roberto Pellicciari, Andrea Cavalli
Synthetic Lethality Triggered by Combining Olaparib with BRCA2-Rad51 Disruptors. ACS chemical biology 12 (10) (2017)
Federica Prati, Giovanni Bottegoni, Maria Laura Bolognesi, Andrea Cavalli
BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease. Journal of medicinal chemistry 61 (3) (2017)