List of works by Alessandra Magistrato

A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations.

scientific article published on 16 January 2013

A Computational Assay of Estrogen Receptor α Antagonists Reveals the Key Common Structural Traits of Drugs Effectively Fighting Refractory Breast Cancers.

scientific article published on 12 January 2018

A Dehydrogenase Dual Hydrogen Abstraction Mechanism Promotes Estrogen Biosynthesis: Can We Expand the Functional Annotation of the Aromatase Enzyme?

scientific article published on 25 June 2018

A Synthetic Derivative of Antimicrobial Peptide Holothuroidin 2 from Mediterranean Sea Cucumber () in the Control of

scientific article published on 08 March 2019

A density functional theory (DFT) study on gas-phase proton transfer reactions of derivatized and underivatized peptide ions generated by matrix-assisted laser desorption ionization

scientific article

A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels

scientific article published on 22 June 2015

All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s

scientific article published on 29 January 2020

All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome

scientific article published on 11 June 2018

An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era.

scientific article

An oomycete NLP cytolysin forms transient small pores in lipid membranes

scientific article published in 2022

Anthramycin-DNA binding explored by molecular simulations.

scientific article published on December 2006

Atomic-Level Mechanism of Pre-mRNA Splicing in Health and Disease

scientific article published on 14 December 2020

Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations

scientific article published on 05 August 2014

Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations

scientific article published in March 2006

Bioinorganic Chemistry of Parkinson’s Disease: Structural Determinants for the Copper-Mediated Amyloid Formation of Alpha-Synuclein

scientific article published on 22 October 2010

Can multiscale simulations unravel the function of metallo-enzymes to improve knowledge-based drug discovery?

scientific article published on 2 April 2019

Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme

scientific article published on 11 August 2009

Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni(2.).

scientific article published on 21 October 2010

Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities?

scientific article published on 15 September 2014

Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations

scientific article published in August 2009

Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study

scientific article published on 12 May 2020

Decrypting the Information Exchange Pathways across the Spliceosome Machinery

scientific article published on 10 April 2020

Density functional theory studies on copper phenanthroline complexes.

scientific article

Detecting DNA mismatches with metallo-insertors: a molecular simulation study

scientific article published on 30 January 2012

Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations.

scientific article

Direct in silico visualization of ligands channelling through proteins: The next-generation frontier of computational biology: Comment on 'Ligand diffusion via enhanced sampling molecular dynamics' by Jakub Rydzewski and Wieslaw Nowak

scientific article published on 10 August 2017

Disclosing the Impact of Carcinogenic SF3b Mutations on Pre-mRNA Recognition Via All-Atom Simulations

scientific article published on 21 October 2019

Dissociation of minor groove binders from DNA: insights from metadynamics simulations

scientific article

Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations

scientific article published on 22 June 2016

Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators

scientific article published on 03 October 2019

Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

scientific article published on 04 December 2015

First-principles modeling of biological systems and structure-based drug-design

scientific article published on March 2013

Functionalized Fe-Filled Multiwalled Carbon Nanotubes as Multifunctional Scaffolds for Magnetization of Cancer Cells

How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways?

scientific article published on 10 January 2019

Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations

Interfacing proteins with graphitic nanomaterials: from spontaneous attraction to tailored assemblies

scientific article published on 03 July 2015

Metadynamics simulations reveal a Na+ independent exiting path of galactose for the inward-facing conformation of vSGLT

scientific article

Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations

scientific article published on 17 May 2006

Molecular Basis for Endocrine Disruption by Pesticides Targeting Aromatase and Estrogen Receptor

scientific article published on 05 August 2020

Molecular Mechanism of Huntington’s Disease — A Computational Perspective

Molecular basis for functional diversity among microbial Nep1-like proteins

scientific article published on 03 September 2019

On the active site of mononuclear B1 metallo β-lactamases: a computational study

scientific article published on 25 April 2012

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure

scientific article published on 01 January 2008

Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme

scientific article published on 10 May 2019

QM/MM molecular dynamics studies of metal binding proteins

scientific article

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

scientific article published on 13 February 2019

Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations

scientific article published on 18 September 2015

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.

scientific article

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.

scientific article published on 23 July 2014

Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods

scientific article published in February 2008

Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme

scientific article published on 19 April 2017

Sliding of alkylating anticancer drugs along the minor groove of DNA: new insights on sequence selectivity

scientific article published on January 2008

Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations

scientific article published on 11 June 2013

Structural and dynamic properties of monoclonal antibodies immobilized on CNTs: a computational study

scientific article published on 24 July 2013

Structural properties of polyglutamine aggregates investigated via molecular dynamics simulations

scientific article published in December 2008

Synthesis, photophysical, electrochemical, and electrochemiluminescent properties of 5,15-bis(9-anthracenyl)porphyrin derivatives.

scientific article

The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations

scientific article

The pivotal role of MBD4-ATP7B in the human Cu(i) excretion path as revealed by EPR experiments and all-atom simulations

scientific article published on 01 July 2019

Theoretical studies of homogeneous catalysts mimicking nitrogenase

scientific article published on 10 January 2011

Unraveling the Impact of Cysteine-to-Serine Mutations on the Structural and Functional Properties of Cu(I)-Binding Proteins

scientific article published on 14 July 2019

Unraveling the molecular mechanisms of color expression in anthocyanins

scientific article published on 01 April 2019

Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of rhodium(III): experimental evidence and theoretical support for an eta1-arene structure

scientific article published in October 2004

Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns

scientific article published on 16 June 2016

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