TCDD-Induced Allosteric Perturbation of the AhR:ARNT Binding to DNA

por Motta, Stefano, Bonati, Laura
Publicado 2023

Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process

por Callea, Lara, Bonati, Laura, Motta, Stefano
Publicado 2021

Conformational and functional analysis of molecular dynamics trajectories by Self-Organising Maps

por Fraccalvieri, Domenico, Pandini, Alessandro, Stella, Fabio, Bonati, Laura
Publicado 2011

Reconstruction of ARNT PAS-B Unfolding Pathways by Steered Molecular Dynamics and Artificial Neural Networks

por Motta, Stefano, Pandini, Alessandro, Fornili, Arianna, Bonati, Laura
Publicado 2021

PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations

por Motta, Stefano, Callea, Lara, Bonati, Laura, Pandini, Alessandro
Publicado 2022

Deciphering Dimerization Modes of PAS Domains: Computational and Experimental Analyses of the AhR:ARNT Complex Reveal New Insights Into the Mechanisms of AhR Transformation

por Corrada, Dario, Soshilov, Anatoly A., Denison, Michael S., Bonati, Laura
Publicado 2016

Exploring the PXR ligand binding mechanism with advanced Molecular Dynamics methods

por Motta, Stefano, Callea, Lara, Giani Tagliabue, Sara, Bonati, Laura
Publicado 2018

Transitional States in Ligand-Dependent Transformation of the Aryl Hydrocarbon Receptor into Its DNA-Binding Form

por Soshilov, Anatoly A., Motta, Stefano, Bonati, Laura, Denison, Michael S.
Publicado 2020

Ligand-induced perturbation of the HIF-2α:ARNT dimer dynamics

por Motta, Stefano, Minici, Claudia, Corrada, Dario, Bonati, Laura, Pandini, Alessandro
Publicado 2018

The Cellular and Molecular Determinants of Naphthoquinone-Dependent Activation of the Aryl Hydrocarbon Receptor

por Faber, Samantha C., Giani Tagliabue, Sara, Bonati, Laura, Denison, Michael S.
Publicado 2020

Modeling the binding of diverse ligands within the Ah receptor ligand binding domain

por Giani Tagliabue, Sara, Faber, Samantha C., Motta, Stefano, Denison, Michael S., Bonati, Laura
Publicado 2019

Comparative In Vitro and In Silico Analysis of the Selectivity of Indirubin as a Human Ah Receptor Agonist

por Faber, Samantha C., Soshilov, Anatoly A., Giani Tagliabue, Sara, Bonati, Laura, Denison, Michael S.
Publicado 2018

Identification of potential aryl hydrocarbon receptor ligands by virtual screening of industrial chemicals

por Larsson, Malin, Fraccalvieri, Domenico, Andersson, C. David, Bonati, Laura, Linusson, Anna, Andersson, Patrik L.
Publicado 2017

Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells

por Donadoni, Edoardo, Frigerio, Giulia, Siani, Paulo, Motta, Stefano, Vertemara, Jacopo, De Gioia, Luca, Bonati, Laura, Di Valentin, Cristiana
Publicado 2023

Computational prediction and in vitro validation of VEGFR1 as a novel protein target for 2,3,7,8-tetrachlorodibenzo-p-dioxin

por Chitrala, Kumaraswamy Naidu, Yang, Xiaoming, Busbee, Brandon, Singh, Narendra P., Bonati, Laura, Xing, Yongna, Nagarkatti, Prakash, Nagarkatti, Mitzi
Publicado 2019

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

por Raghavan, Bharath, Paulikat, Mirko, Ahmad, Katya, Callea, Lara, Rizzi, Andrea, Ippoliti, Emiliano, Mandelli, Davide, Bonati, Laura, De Vivo, Marco, Carloni, Paolo
Publicado 2023

Ginsenosides Are Novel Naturally-Occurring Aryl Hydrocarbon Receptor Ligands

por Hu, Qin, He, Guochun, Zhao, Jing, Soshilov, Anatoly, Denison, Michael S., Zhang, Aiqian, Yin, Huijun, Fraccalvieri, Domenico, Bonati, Laura, Xie, Qunhui, Zhao, Bin
Publicado 2013

Aryl Hydrocarbon Receptor-Dependent and -Independent Pathways Mediate Curcumin Anti-Aging Effects

por Brinkmann, Vanessa, Romeo, Margherita, Larigot, Lucie, Hemmers, Anne, Tschage, Lisa, Kleinjohann, Jennifer, Schiavi, Alfonso, Steinwachs, Swantje, Esser, Charlotte, Menzel, Ralph, Giani Tagliabue, Sara, Bonati, Laura, Cox, Fiona, Ale-Agha, Niloofar, Jakobs, Philipp, Altschmied, Joachim, Haendeler, Judith, Coumoul, Xavier, Ventura, Natascia
Publicado 2022