Differential Stability of the Crystallographic Interfaces of Mu- and Kappa-Opioid Receptors

por Johnston, Jennifer M., Filizola, Marta
Publicado 2014

An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber

por Meral, Derya, Provasi, Davide, Filizola, Marta
Publicado 2018

Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders

por Ribeiro, João Marcelo Lamim, Filizola, Marta
Publicado 2019

Atomic-Level Characterization of the Methadone-Stabilized Active Conformation of µ-Opioid Receptor

por Kapoor, Abhijeet, Provasi, Davide, Filizola, Marta
Publicado 2020

Lessons from Free Energy Simulations of δ-Opioid Receptor Homodimers Involving the Fourth Transmembrane Helix

por Provasi, Davide, Johnston, Jennifer M., Filizola, Marta
Publicado 2010

Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands

por Salas-Estrada, Leslie, Fiorillo, Bianca, Filizola, Marta
Publicado 2022

A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protei...

por Lamim Ribeiro, João Marcelo, Provasi, Davide, Filizola, Marta
Publicado 2020

Assessing the Relative Stability of Dimer Interfaces in G Protein-Coupled Receptors

por Johnston, Jennifer M., Wang, Hao, Provasi, Davide, Filizola, Marta
Publicado 2012

Preferred Supramolecular Organization and Dimer Interfaces of Opioid Receptors from Simulated Self-Association

por Provasi, Davide, Boz, Mustafa Burak, Johnston, Jennifer M., Filizola, Marta
Publicado 2015

Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model

por Marino, Kristen A., Prada-Gracia, Diego, Provasi, Davide, Filizola, Marta
Publicado 2016

Ligand-Induced Modulation of the Free-Energy Landscape of G Protein-Coupled Receptors Explored by Adaptive Biasing Techniques

por Provasi, Davide, Artacho, Marta Camacho, Negri, Ana, Mobarec, Juan Carlos, Filizola, Marta
Publicado 2011

Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity

por Kapoor, Abhijeet, Martinez-Rosell, Gerard, Provasi, Davide, de Fabritiis, Gianni, Filizola, Marta
Publicado 2017

Membrane Driven Spatial Organization of GPCRs

por Mondal, Sayan, Johnston, Jennifer M., Wang, Hao, Khelashvili, George, Filizola, Marta, Weinstein, Harel
Publicado 2013

Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis

por Hu, Xiaohu, Wang, Yibo, Hunkele, Amanda, Provasi, Davide, Pasternak, Gavril W., Filizola, Marta
Publicado 2019

Molecular mechanism of setron-mediated inhibition of full-length 5-HT(3A) receptor

por Basak, Sandip, Gicheru, Yvonne, Kapoor, Abhijeet, Mayer, Megan L., Filizola, Marta, Chakrapani, Sudha
Publicado 2019

Mechanistic Insights into the Allosteric Modulation of Opioid Receptors by Sodium Ions

por Shang, Yi, LeRouzic, Valerie, Schneider, Sebastian, Bisignano, Paola, Pasternak, Gavril W., Filizola, Marta
Publicado 2014

High-resolution structures of multiple 5-HT(3A)R-setron complexes reveal a novel mechanism of competitive inhibition

por Basak, Sandip, Kumar, Arvind, Ramsey, Steven, Gibbs, Eric, Kapoor, Abhijeet, Filizola, Marta, Chakrapani, Sudha
Publicado 2020

Proposed Mode of Binding and Action of Positive Allosteric Modulators at Opioid Receptors

por Shang, Yi, Yeatman, Holly R., Provasi, Davide, Alt, Andrew, Christopoulos, Arthur, Canals, Meritxell, Filizola, Marta
Publicado 2016

Structural Insights into the Unexpected Agonism of Tetracyclic Antidepressants at Serotonin Receptors 5-HT1eR and 5-HT1FR

por Zilberg, Gregory, Parpounas, Alexandra K., Warren, Audrey L., Fiorillo, Bianca, Provasi, Davide, Filizola, Marta, Wacker, Daniel
Publicado 2023

Molecular details of dimerization kinetics reveal negligible populations of transient µ-opioid receptor homodimers at physiological concentrations

por Meral, Derya, Provasi, Davide, Prada-Gracia, Diego, Möller, Jan, Marino, Kristen, Lohse, Martin J., Filizola, Marta
Publicado 2018