Sfoglia per Autore
Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning
2024 Frigerio, G; Donadoni, E; Siani, P; Vertemara, J; Motta, S; Bonati, L; De Gioia, L; Di Valentin, C
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
2023 Raghavan, B; Paulikat, M; Ahmad, K; Callea, L; Rizzi, A; Ippoliti, E; Mandelli, D; Bonati, L; De Vivo, M; Carloni, P
TCDD-Induced Allosteric Perturbation of the AhR:ARNT Binding to DNA
2023 Motta, S; Bonati, L
Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells
2023 Donadoni, E; Frigerio, G; Siani, P; Motta, S; Vertemara, J; De Gioia, L; Bonati, L; Di Valentin, C
Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles
2023 Motta, S; Siani, P; Donadoni, E; Frigerio, G; Bonati, L; Di Valentin, C
PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations
2022 Motta, S; Callea, L; Bonati, L; Pandini, A
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
2022 Basciu, A; Callea, L; Motta, S; Bonvin, A; Bonati, L; Vargiu, A
Aryl Hydrocarbon Receptor-Dependent and-Independent Pathways Mediate Curcumin Anti-Aging Effects
2022 Brinkmann, V; Romeo, M; Larigot, L; Hemmers, A; Tschage, L; Kleinjohann, J; Schiavi, A; Steinwachs, S; Esser, C; Menzel, R; Tagliabue, S; Bonati, L; Cox, F; Ale-Agha, N; Jakobs, P; Altschmied, J; Haendeler, J; Coumoul, X; Ventura, N
Study of ligand binding to HIF-2α through Path-Metadynamics
2021 Motta, S; Callea, L; Bonati, L
A Neural Network Approach for the Identification of Pathways in Molecular Dynamics Simulations of Ligand Binding
2021 Motta, S; Callea, L; Bonati, L; Pandini, A
Reconstruction of ARNT PAS-B Unfolding Pathways by Steered Molecular Dynamics and Artificial Neural Networks
2021 Motta, S; Pandini, A; Fornili, A; Bonati, L
Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process
2021 Callea, L; Bonati, L; Motta, S
Transitional States in Ligand-Dependent Transformation of the Aryl Hydrocarbon Receptor into Its DNA-Binding Form
2020 Soshilov, A; Motta, S; Bonati, L; Denison, M
NURA: A curated dataset of nuclear receptor modulators
2020 Valsecchi, C; Grisoni, F; Motta, S; Bonati, L; Ballabio, D
The cellular and molecular determinants of naphthoquinone-dependent activation of the aryl hydrocarbon receptor
2020 Faber, S; Tagliabue, S; Bonati, L; Denison, M
An aryl hydrocarbon receptor from the caecilian Gymnopis multiplicata suggests low dioxin affinity in the ancestor of all three amphibian orders
2020 Kazzaz, S; Giani Tagliabue, S; Franks, D; Denison, M; Hahn, M; Bonati, L; Powell, W
Modeling the binding of diverse ligands within the Ah receptor ligand binding domain
2019 Giani Tagliabue, S; Faber, S; Motta, S; Denison, M; Bonati, L
Modeling of Ligand Binding to the HIF-2α Protein with Enhanced Sampling Methods
2019 Callea, L; Motta, S; Bonati, L
Computational prediction and in vitro validation of VEGFR1 as a novel protein target for 2,3,7,8-tetrachlorodibenzo-p-dioxin
2019 Chitrala, K; Yang, X; Busbee, B; Singh, N; Bonati, L; Xing, Y; Nagarkatti, P; Nagarkatti, M
An Aryl Hydrocarbon Receptor Sequence from the Caecilian Gymnopis multiplicata Exhibits Low Responsiveness to 2,3,7,8-tetrachlorodibenzo-p-dioxin
2018 Kazzaz, S; Giani Tagliabue, S; Bonati, L; Hahn, M; Franks, D; Denison, M; Powell, W
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