Stefano Motta

Publications

• TCDD-Induced Allosteric Perturbation of the AhR:ARNT Binding to DNA
• Population Dynamics and Structural Effects at Short and Long Range Support the Hypothesis of the Selective Advantage of the G614 SARS-CoV-2 Spike Variant
• SARS-CoV-2 multi-variant graphene biosensor based on engineered dimeric ACE2 receptor
• The mTOR/4E-BP1/eIF4E Signalling Pathway as a Source of Cancer Drug Targets
• Transitional states in ligand-dependent transformation of the aryl hydrocarbon receptor into its DNA-binding form
• No dance, no partner! A tale of receptor flexibility in docking and virtual screening
• Unveiling diffusion pattern and structural impact of the most invasive SARS-CoV-2 spike mutation
• Crystal structure of archaeal IF5A-DHS complex reveals insights into the hypusination mechanism
• Exploring the drug loading mechanism of photoactive inorganic nanocarriers through molecular dynamics simulations
• SARS-CoV-2 multi-variant rapid detector based on graphene transistor functionalized with an engineered dimeric ACE2 receptor
• Recognizing the Binding Pattern and Dissociation Pathways of the p300 Taz2-p53 TAD2 Complex
• Modeling the binding of diverse ligands within the Ah receptor ligand binding domain
• Modeling Binding with Large Conformational Changes: Key Points in Ensemble-Docking Approaches
• Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process
• Molecular modeling of the AhR structure and interactions can shed light on ligand-dependent activation and transformation mechanisms
• PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations
• Dopamine-Decorated TiO2Nanoparticles in Water: A QM/MM vs an MM Description
• Design of gliadin peptide analogues with low affinity for the celiac disease associated HLA-DQ2 protein
• The AhR Signaling Mechanism: A Structural Point of View
• Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles
• Exploring the PXR ligand binding mechanism with advanced Molecular Dynamics methods
• Reconstruction of ARNT PAS-B Unfolding Pathways by Steered Molecular Dynamics and Artificial Neural Networks
• Insights Into the Binding Mechanism of GC7 to Deoxyhypusine Synthase in Sulfolobus solfataricus: A Thermophilic Model for the Design of New Hypusination Inhibitors
• Control of the eIF4E activity: structural insights and pharmacological implications
• Ligand-induced perturbation of the HIF-2α:ARNT dimer dynamics
• Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning
• Structural basis of dimerization of chemokine receptors CCR5 and CXCR4
• NURA: A curated dataset of nuclear receptor modulators
• Insight into the Initial Stages of the Folding Process in Onconase Revealed by UNRES
• Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles
• Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles
• Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells