Publications by authors named "Davide Provasi"

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Structural and dynamic studies uncover a distinct allosteric modulatory site at the μ-opioid receptor.
Haonan Zhang, Kirill Konovalov, Alexandra K Parpounas, Davide Provasi, Shifan Yang

bioRxiv· October 2025

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BOLD-GPCRs: A Transformer-Powered App for Predicting Ligand Bioactivity and Mutational Effects Across Class A GPCRs.
Davide Provasi, Kirill Konovalov, Nicholas Riina, Olivia Cullen, Marta Filizola

bioRxiv· August 2025

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Synthesis and Characterization of Photoswitchable Covalent Ligands for the β-Adrenoceptor.
Ulrike Wirth, Eduard Neu, Davide Provasi, Steffen Feustel, Maximilian F Schmidt

Angew Chem Int Ed Engl· June 2025

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Structural basis for saxitoxin congener binding and neutralization by anuran saxiphilins.
Sandra Zakrzewska, Samantha A Nixon, Zhou Chen, Holly S Hajare, Elizabeth R Park, Davide Provasi

Nat Commun· April 2025

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Fine-Tuned Deep Transfer Learning Models for Large Screenings of Safer Drugs Targeting Class A GPCRs.
Davide Provasi, Marta Filizola

Biochemistry· March 2025

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Fine-Tuned Deep Transfer Learning Models for Large Screenings of Safer Drugs Targeting Class A GPCRs.
Davide Provasi, Marta Filizola

bioRxiv· December 2024

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Elucidating the molecular logic of a metabotropic glutamate receptor heterodimer.
Xin Lin, Davide Provasi, Colleen M Niswender, Wesley B Asher, Jonathan A Javitch

Nat Commun· October 2024

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Structural insights into the unexpected agonism of tetracyclic antidepressants at serotonin receptors 5-HTR and 5-HTR.
Gregory Zilberg, Alexandra K Parpounas, Audrey L Warren, Bianca Fiorillo, Davide Provasi

Sci Adv· April 2024

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Enhancing Opioid Bioactivity Predictions through Integration of Ligand-Based and Structure-Based Drug Discovery Strategies with Transfer and Deep Learning Techniques.
Davide Provasi, Marta Filizola

J Phys Chem B· December 2023

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Structural Insights into the Unexpected Agonism of Tetracyclic Antidepressants at Serotonin Receptors 5-HT1eR and 5-HT1FR.
Gregory Zilberg, Alexandra K Parpounas, Audrey L Warren, Bianca Fiorillo, Davide Provasi

bioRxiv· October 2023

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De Novo Design of κ-Opioid Receptor Antagonists Using a Generative Deep-Learning Framework.
Leslie Salas-Estrada, Davide Provasi, Xing Qiu, Husnu Ümit Kaniskan, Xi-Ping Huang

J Chem Inf Model· August 2023

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Enhancing Opioid Bioactivity Predictions through Integration of Ligand-Based and Structure-Based Drug Discovery Strategies with Transfer and Deep Learning Techniques.
Davide Provasi, Marta Filizola

bioRxiv· August 2023

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Gαs slow conformational transition upon GTP binding and a novel Gαs regulator.
Donghoon Ahn, Davide Provasi, Nguyen Minh Duc, Jun Xu, Leslie Salas-Estrada

iScience· May 2023

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De Novo Design of κ-Opioid Receptor Antagonists Using a Generative Deep Learning Framework.
Leslie Salas-Estrada, Davide Provasi, Xing Qui, H Ümit Kaniskan, Xi-Ping Huang

bioRxiv· April 2023

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A Novel Mitragynine Analog with Low-Efficacy Mu Opioid Receptor Agonism Displays Antinociception with Attenuated Adverse Effects.
Soumen Chakraborty, Jeffrey F DiBerto, Abdelfattah Faouzi, Sarah M Bernhard, Anna M Gutridge, Davide Provasi

J Med Chem· September 2021

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Predicted Mode of Binding to and Allosteric Modulation of the μ-Opioid Receptor by Kratom's Alkaloids with Reported Antinociception .
Yuchen Zhou, Steven Ramsey, Davide Provasi, Amal El Daibani, Kevin Appourchaux

Biochemistry· May 2021

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Differences in interactions between transmembrane domains tune the activation of metabotropic glutamate receptors.
Jordana K Thibado, Jean-Yves Tano, Joon Lee, Leslie Salas-Estrada, Davide Provasi

Elife· April 2021

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Atomic-Level Characterization of the Methadone-Stabilized Active Conformation of -Opioid Receptor.
Abhijeet Kapoor, Davide Provasi, Marta Filizola

Mol Pharmacol· October 2020

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A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors.
João Marcelo Lamim Ribeiro, Davide Provasi, Marta Filizola

J Chem Phys· September 2020

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GPCRmd uncovers the dynamics of the 3D-GPCRome.
Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, Johanna K S Tiemann, David Aranda-García, Juan Manuel Ramírez-Anguita, Davide Provasi

Nat Methods· August 2020

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Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome.
Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, Johanna K S Tiemann, David Aranda-García, Juan Manuel Ramírez-Anguita, Davide Provasi

Nat Methods· August 2020

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Ligand-Binding Calculations with Metadynamics.
Davide Provasi

Methods Mol Biol· March 2020

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Cryo-Electron Microscopy Structure of the αIIbβ3-Abciximab Complex.
Dragana Nešić, Yixiao Zhang, Aleksandar Spasic, Jihong Li, Davide Provasi

Arterioscler Thromb Vasc Biol· March 2020

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Mechanism of μ-Opioid Receptor-Magnesium Interaction and Positive Allosteric Modulation.
Xiaohu Hu, Davide Provasi, Steven Ramsey, Marta Filizola

Biophys J· February 2020

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Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis.
Xiaohu Hu, Yibo Wang, Amanda Hunkele, Davide Provasi, Gavril W Pasternak

PLoS Comput Biol· January 2019

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