Laura Bonati

University of Milano-Bicocca — Italy

Computer Science · Physical Sciences

24h-index2.2kcitations94works3.82yr avg
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Research Topics

Computational Drug Discovery Methods(36), Toxic Organic Pollutants Impact(20), Protein Structure and Dynamics(17), Receptor Mechanisms and Signaling(14), Effects and risks of endocrine disrupting chemicals(11)

Publications94 total

Distinct 2-phenyl-imidazo[1, 2α] pyridine derivatives drive ER degradation and selectively impair proliferation of ER <sup>+</sup> breast cancer cells via the aryl hydrocarbon receptor
2025Open Access
Computational discovery of novel aryl hydrocarbon receptor modulators for psoriasis therapy
Scientific Reports·2025· 4 citedOpen Access
SOMMD: an R package for the analysis of molecular dynamics simulations using self-organizing map
Bioinformatics·2025· 1 citedOpen Access
Author Correction: An abundant ginger compound furanodienone alleviates gut inflammation via the xenobiotic nuclear receptor PXR in mice
Nature Communications·2025· 1 citedOpen Access
From Tapinarof to Novel AhR Modulators: Computational Drug Discovery for Psoriasis Therapeutics
2025· 1 citedOpen Access
An abundant ginger compound furanodienone alleviates gut inflammation via the xenobiotic nuclear receptor PXR in mice
Nature Communications·2025· 8 citedOpen Access
Self-organizing maps of unbiased ligand–target binding pathways and kinetics
The Journal of Chemical Physics·2024· 2 citedOpen Access
Mechanism of RGD-conjugated nanodevice binding to its target protein integrin α<sub>V</sub>β<sub>3</sub> by atomistic molecular dynamics and machine learning
Nanoscale·2024· 13 citedOpen Access
Insights from computational studies in drug design and toxicity assessment
Biomedical Science and Engineering·2023Open Access
Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells
ACS Biomaterials Science & Engineering·2023· 13 citedOpen Access
The AhR Signaling Mechanism: A Structural Point of View
Journal of Molecular Biology·2023· 23 cited
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Journal of Chemical Information and Modeling·2023· 51 citedOpen Access
TCDD-Induced Allosteric Perturbation of the AhR:ARNT Binding to DNA
International Journal of Molecular Sciences·2023· 10 citedOpen Access
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
2023· 1 citedOpen Access
Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles
Nanoscale·2023· 17 citedOpen Access
Aryl Hydrocarbon Receptor-Dependent and -Independent Pathways Mediate Curcumin Anti-Aging Effects
Antioxidants·2022· 12 citedOpen Access
PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations
Journal of Chemical Theory and Computation·2022· 33 citedOpen Access
Aryl hydrocarbon receptor-dependent and -independent pathways mediate curcumin anti-aging effects
2022· 7 citedOpen Access
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
Annual reports in medicinal chemistry·2022· 13 cited
Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process
Journal of Chemical Theory and Computation·2021· 23 citedOpen Access
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Frequent Co-authors

Stefano Motta(17), Alessandro Pandini(16), Michael S. Denison(15), Doménico Fraccalvieri(9), Anatoly A. Soshilov(8), Sara Giani Tagliabue(8), Lara Callea(6), Demetrio Pitea(5), Annalisa Bordogna(4), Dario Corrada(4), Samantha C. Faber(3), Diana G. Franks(3), Mark E. Hahn(3), Marina Lasagni(3), Giorgio Moro(3), Ugo Cosentino(3), Paulo Siani(3), Edoardo Donadoni(3), Giulia Frigerio(3), Cristiana Di Valentin(3)