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A. Magistrato · SciRah

Researcher profile · Semantic Scholar

A. Magistrato

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A. Magistrato — researcher profile on SciRah

h-index: 36
Works: 162
Citations: 4,142

Most-cited papers

Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atom Simulations
A. Spinello, Andrea Saltalamacchia, A. Magistrato
2020Journal of Physical Chemistry Letters145 citations Open access
Semantic Scholar
Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies
G. Palermo, A. Magistrato, T. Riedel, Thibaud von Erlach +3 more
2015ChemMedChem114 citations Open access
Semantic Scholar
QM/MM Molecular Dynamics Studies of Metal Binding Proteins
Pietro Vidossich, A. Magistrato
2014Biomolecules86 citations Open access
Semantic Scholar
Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns.
L. Casalino, G. Palermo, U. Rothlisberger, A. Magistrato
2016Journal of the American Chemical Society83 citations Open access
Semantic Scholar
Interfacing proteins with graphitic nanomaterials: from spontaneous attraction to tailored assemblies.
F. De Leo, A. Magistrato, D. Bonifazi
2015Chemical Society Reviews81 citations
Semantic Scholar
The need to implement FAIR principles in biomolecular simulations
R. Amaro, J. Åqvist, Ivet Bahar, F. Battistini +125 more
2024Nature Methods80 citations Open access
Semantic Scholar
All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome
L. Casalino, G. Palermo, A. Spinello, U. Rothlisberger +1 more
2018Proceedings of the National Academy of Sciences of the United States of America67 citations Open access
Semantic Scholar
A Computational Assay of Estrogen Receptor α Antagonists Reveals the Key Common Structural Traits of Drugs Effectively Fighting Refractory Breast Cancers
Matic Pavlin, A. Spinello, M. Pennati, N. Zaffaroni +4 more
2018Scientific Reports62 citations Open access
Semantic Scholar
Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue
Pamela R. Denish, Julie-Anne Fenger, Randall Powers, G. T. Sigurdson +18 more
2021Science Advances59 citations Open access
Semantic Scholar
Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations.
L. Casalino, G. Palermo, Nodira Abdurakhmonova, U. Rothlisberger +1 more
2017Journal of Chemical Theory and Computation59 citations Open access
Semantic Scholar
Molecular Basis for Endocrine Disruption by Pesticides Targeting Aromatase and Estrogen Receptor
Chao Zhang, T. Schilirò, M. Gea, S. Bianchi +4 more
2020International Journal of Environmental Research and Public Health57 citations Open access
Semantic Scholar
Copper trafficking in eukaryotic systems: current knowledge from experimental and computational efforts
A. Magistrato, Matic Pavlin, Zena Qasem, S. Ruthstein
2019Current Opinion in Structural Biology55 citations Open access
Semantic Scholar
QM/MM MD Simulations on the Enzymatic Pathway of the Human Flap Endonuclease (hFEN1) Elucidating Common Cleavage Pathways to RNase H Enzymes
Jacopo Sgrignani, A. Magistrato
201548 citations
Semantic Scholar
Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations
G. Palermo, L. Casalino, A. Magistrato, J. McCammon
2019Journal of Structural Biology45 citations Open access
Semantic Scholar
Computational Approaches Elucidate the Allosteric Mechanism of Human Aromatase Inhibition: A Novel Possible Route to Small-Molecule Regulation of CYP450s Activities?
Jacopo Sgrignani, M. Bon, G. Colombo, A. Magistrato
2014Journal of Chemical Information and Modeling44 citations
Semantic Scholar
Frontiers of metal-coordinating drug design
G. Palermo, A. Spinello, Aakash Saha, A. Magistrato
2020Expert Opinion on Drug Discovery42 citations Open access
Semantic Scholar
Exploring the Anticancer Activity of Tamoxifen-Based Metal Complexes Targeting Mitochondria
V. Scalcon, R. Bonsignore, Jana Aupič, Sophie R. Thomas +6 more
2023Journal of Medicinal Chemistry41 citations Open access
Semantic Scholar
Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme.
A. Magistrato, Jacopo Sgrignani, R. Krause, A. Cavalli
2017Journal of Physical Chemistry Letters41 citations
Semantic Scholar
Peptide inhibitors of bacterial protein synthesis with broad spectrum and SbmA-independent bactericidal activity against clinical pathogens.
M. Mardirossian, R. Sola, B. Beckert, E. Valencic +11 more
2020Journal of Medicinal Chemistry40 citations Open access
Semantic Scholar
Decrypting the Information Exchange Pathways across the Spliceosome Machinery
Andrea Saltalamacchia, L. Casalino, J. Borišek, V. Batista +2 more
2020Journal of the American Chemical Society40 citations Open access
Semantic Scholar
Atomic-Level Mechanism of Pre-mRNA Splicing in Health and Disease.
J. Borišek, L. Casalino, Andrea Saltalamacchia, S. Mays +2 more
2020Accounts of Chemical Research36 citations Open access
Semantic Scholar
Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer.
A. Spinello, Silvia Martini, F. Berti, M. Pennati +6 more
2019European journal of medicinal chemistry33 citations Open access
Semantic Scholar
A Dehydrogenase Dual Hydrogen Abstraction Mechanism Promotes Estrogen Biosynthesis: Can We Expand the Functional Annotation of the Aromatase Enzyme?
A. Spinello, Matic Pavlin, L. Casalino, A. Magistrato
2018Chemistry33 citations
Semantic Scholar
Allosteric Cross-Talk among Spike’s Receptor-Binding Domain Mutations of the SARS-CoV-2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor
A. Spinello, Andrea Saltalamacchia, J. Borišek, A. Magistrato
2021Journal of Physical Chemistry Letters32 citations Open access
Semantic Scholar
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
J. Borišek, A. Magistrato
202032 citations Open access
Semantic Scholar
A Synthetic Derivative of Antimicrobial Peptide Holothuroidin 2 from Mediterranean Sea Cucumber (Holothuria tubulosa) in the Control of Listeria monocytogenes
M. Cusimano, A. Spinello, G. Barone, D. Schillaci +5 more
2019Marine Drugs32 citations Open access
Semantic Scholar
Disclosing the Impact of Carcinogenic SF3b Mutations on Pre-mRNA Recognition Via All-Atom Simulations
J. Borišek, Andrea Saltalamacchia, A. Gallì, G. Palermo +3 more
2019Biomolecules30 citations Open access
Semantic Scholar
A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels
L. M. Napolitano, I. Bisha, M. de March, Arin Marchesi +8 more
2015Proceedings of the National Academy of Sciences of the United States of America30 citations Open access
Semantic Scholar
Molecular basis for functional diversity among microbial Nep1-like proteins
T. Lenarčič, Katja Pirc, Vesna Hodnik, Isabell Albert +5 more
2019PLoS Pathogens29 citations Open access
Semantic Scholar
Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators
J. Borišek, Andrea Saltalamacchia, A. Spinello, A. Magistrato
2019Journal of Chemical Information and Modeling29 citations Open access
Semantic Scholar
All-atom simulations to studying metallodrugs/target interactions.
P. Janoš, A. Spinello, A. Magistrato
2020Current Opinion in Chemical Biology28 citations
Semantic Scholar
The Catalytic Mechanism of Steroidogenic Cytochromes P450 from All-Atom Simulations: Entwinement with Membrane Environment, Redox Partners, and Post-Transcriptional Regulation
A. Spinello, Ida Ritacco, A. Magistrato
2019Catalysts27 citations Open access
Semantic Scholar
Atomistic‐Level Portrayal of Drug–DNA Interplay: A History of Courtships and Meetings Revealed by Molecular Simulations
A. Vargiu, A. Magistrato
2014ChemMedChem27 citations
Semantic Scholar
Ru[(bpy)₂(dppz)]²⁺ and Rh[(bpy)₂(chrysi)]³⁺ targeting double strand DNA: the shape of the intercalating ligand tunes the free energy landscape of deintercalation.
D. Franco, A. Vargiu, A. Magistrato
2014Inorganic Chemistry27 citations
Semantic Scholar
Recent advances in computational design of potent aromatase inhibitors: open-eye on endocrine-resistant breast cancers
A. Spinello, Ida Ritacco, A. Magistrato
2019Expert Opinion on Drug Discovery25 citations
Semantic Scholar
Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations
Jacopo Sgrignani, M. Iannuzzi, A. Magistrato
2015Journal of Chemical Information and Modeling25 citations
Semantic Scholar
Dynamical interplay between the human high-affinity copper transporter hCtr1 and its cognate metal ion
Gulshan R. Walke, Jana Aupič, H. Kashoua, P. Janoš +6 more
2022Biophysical Journal24 citations Open access
Semantic Scholar
Nep1-like proteins as a target for plant pathogen control
Katja Pirc, Vesna Hodnik, T. Snoj, T. Lenarčič +14 more
2021PLoS Pathogens24 citations Open access
Semantic Scholar
An oomycete NLP cytolysin forms transient small pores in lipid membranes
Katja Pirc, L. Clifton, Neval Yilmaz, Andrea Saltalamacchia +15 more
2022Science Advances23 citations Open access
Semantic Scholar
Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study
Ortal Perkal, Zena Qasem, M. Turgeman, R. Schwartz +5 more
2020Journal of Physical Chemistry B23 citations Open access
Semantic Scholar
Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme
Ida Ritacco, A. Spinello, E. Ippoliti, A. Magistrato
2019Journal of Chemical Information and Modeling23 citations
Semantic Scholar
How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways?
A. Spinello, E. Vecile, A. Abbate, A. Dobrina +1 more
2018Journal of Chemical Information and Modeling23 citations Open access
Semantic Scholar
Metadynamics Simulations Reveal a Na+ Independent Exiting Path of Galactose for the Inward-Facing Conformation of vSGLT
I. Bisha, Alex Rodriguez, A. Laio, A. Magistrato
2014PLoS Comput. Biol.23 citations Open access
Semantic Scholar
Molecular dynamics simulations for the structure-based drug design: targeting small-GTPases proteins
Angela Parise, Sofia Cresca, A. Magistrato
2024Expert Opinion on Drug Discovery22 citations
Semantic Scholar
Investigating the Molecular Mechanism of H3B-8800: A Splicing Modulator Inducing Preferential Lethality in Spliceosome-Mutant Cancers
A. Spinello, J. Borišek, L. Malcovati, A. Magistrato
2021International Journal of Molecular Sciences22 citations Open access
Semantic Scholar
Unraveling the molecular mechanisms of color expression in anthocyanins.
Mariami Rusishvili, Luca Grisanti, S. Laporte, M. Micciarelli +5 more
2019Physical Chemistry, Chemical Physics - PCCP22 citations Open access
Semantic Scholar
Spontaneous Production of Ultrastable Reactive Oxygen Species on Titanium Oxide Surfaces Modified with Organic Ligands
Ida Ritacco, C. Imparato, L. Falivene, L. Cavallo +4 more
2021Advanced Materials Interfaces21 citations Open access
Semantic Scholar
An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era
A. Spinello, A. Magistrato
2017Expert Opinion on Drug Discovery21 citations
Semantic Scholar
Balanced dual acting compounds targeting aromatase and estrogen receptor α as an emerging therapeutic opportunity to counteract estrogen responsive breast cancer.
Jessica Caciolla, Silvia Martini, A. Spinello, Matic Pavlin +9 more
2021European journal of medicinal chemistry20 citations Open access
Semantic Scholar
All-Atoms Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of its Partner CYP450s.
Ida Ritacco, Andrea Saltalamacchia, A. Spinello, E. Ippoliti +1 more
2020Journal of Physical Chemistry Letters20 citations
Semantic Scholar

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