List of works - Giulia Rossetti

A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action.

scientific article

A molecular dynamics simulation-based interpretation of nuclear magnetic resonance multidimensional heteronuclear spectra of α-synuclein·dopamine adducts

scientific article

Aggregation of small peptides studied by molecular dynamics simulations

scientific article published on 01 December 2006

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions

scientific article published on 20 May 2015

CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

scientific article published on 15 December 2020

Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations

scientific article

Chapter 12. Molecular Modelling and Simulations Applied to Challenging Drug Discovery Targets

Chemosensorial G-proteins-coupled receptors: a perspective from computational methods

scientific article published on January 2014

Common Structural Traits across Pathogenic Mutants of the Human Prion Protein and Their Implications for Familial Prion Diseases

Computational metallomics of the anticancer drug cisplatin

scientific article

Computational studies on the prion protein

scientific article

Conformational effects in protein electrospray-ionization mass spectrometry

scientific article published on 07 May 2015

Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations

Conformational footprinting of proteins using a combination of top-down electron transfer dissociation and ion mobility

article

Conformations of the Huntingtin N-term in aqueous solution from atomistic simulations

scientific article

Copper binding to the N-terminally acetylated, naturally occurring form of alpha-synuclein induces local helical folding

scientific article published on 15 May 2015

Copper(II) and the pathological H50Q α-synuclein mutant: Environment meets genetics

scientific article published on 6 February 2017

Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main-chain complexes

scientific article published on 11 August 2014

Diminazene Is a Slow Pore Blocker of Acid-Sensing Ion Channel 1a (ASIC1a).

scientific article

Docking Ligands on Protein Surfaces: The Case Study of Prion Protein

Dominant-negative effects in prion diseases: insights from molecular dynamics simulations on mouse prion protein chimeras

scientific article published on 30 August 2012

Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study

scientific article

Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors

scientific article published on 24 November 2021

Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity.

scientific article published on 05 October 2016

HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods

scientific article

HIV-1 integrase binding to its cellular partners: a perspective from computational biology

scientific article published on January 2014

High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation

scientific article published on 18 April 2019

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

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

scientific article published on 19 September 2020

Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2).

scientific article published on 25 September 2015

Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization

scientific article published on 18 October 2016

Investigating targets for neuropharmacological intervention by molecular dynamics simulations

scientific article published on 13 May 2019

Local Fluctuations and Conformational Transitions in Proteins

Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960

scientific article published on 20 February 2020

Molecular Mechanism of Huntington’s Disease — A Computational Perspective

Molecular Recognition of Platinated DNA from Chromosomal HMGB1.

scientific article published on 10 July 2014

Molecular basis for structural heterogeneity of an intrinsically disordered protein bound to a partner by combined ESI-IM-MS and modeling

scientific article published on 16 December 2014

Molecular dynamics simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 transactivation responsive RNA.

scientific article published on 27 October 2014

Molecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimer

scientific article

Molecular view of ligands specificity for CAG repeats in anti-Huntington therapy

scientific article published on 10 September 2015

Nucleolar-nucleoplasmic shuttling of TARG1 and its control by DNA damage-induced poly-ADP-ribosylation and by nucleolar transcription.

scientific article

Proton Dynamics in Protein Mass Spectrometry. ⬇️

scientific article published on 16 February 2017

Rare FLT3 deletion mutants may provide additional treatment options to patients with AML: an approach to individualized medicine.

scientific article

Reducing Mutant Huntingtin Protein Expression in Living Cells by a Newly Identified RNA CAG Binder.

scientific article published on 5 March 2018

RhoA regulates translation of the Nogo-A decoy SPARC in white matter-invading glioblastomas

scientific article published on 06 May 2019

Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study

scientific article published on 12 October 2018

Role of Prion Disease-Linked Mutations in the Intrinsically Disordered N-Terminal Domain of the Prion Protein

scientific article published on November 2013

Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly

scientific article published on 17 July 2020

Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach

scientific article

Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions ⬇️

journal article from 'International Journal of Molecular Sciences' published in 2019

Structural Modeling of Human Prion Protein's Point Mutations

scientific article published on 02 August 2017

Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics

scholarly article by Juan Zeng published in August 2018

Structural facets of disease-linked human prion protein mutants: a molecular dynamic study

scientific article published in December 2010

Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant

scientific article

Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins

scientific article published on 19 March 2015

Structural properties of polyglutamine aggregates investigated via molecular dynamics simulations

scientific article published in December 2008

Sulfoximines as ATR inhibitors: Analogs of VE-821.

scientific article

The Conorfamide RPRFa Stabilizes the Open Conformation of Acid-Sensing Ion Channel 3 via the Nonproton Ligand–Sensing Domain

scientific article published on 16 July 2018

The conserved macrodomains of the non-structural proteins of Chikungunya virus and other pathogenic positive strand RNA viruses function as mono-ADP-ribosylhydrolases

scientific article published on 2 February 2017

The structural impact of DNA mismatches

scientific article published on 27 March 2015

Unifying view of mechanical and functional hotspots across class A GPCRs.

scientific article

Vibrational Energy in Proteins Correlates with Topology

article

List of works by Giulia Rossetti

A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action.

A molecular dynamics simulation-based interpretation of nuclear magnetic resonance multidimensional heteronuclear spectra of α-synuclein·dopamine adducts

Aggregation of small peptides studied by molecular dynamics simulations

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA2AR in Nearly Physiological Conditions

CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations

Chapter 12. Molecular Modelling and Simulations Applied to Challenging Drug Discovery Targets

Chemosensorial G-proteins-coupled receptors: a perspective from computational methods

Common Structural Traits across Pathogenic Mutants of the Human Prion Protein and Their Implications for Familial Prion Diseases

Computational metallomics of the anticancer drug cisplatin

Computational studies on the prion protein

Conformational effects in protein electrospray-ionization mass spectrometry

Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations

Conformational footprinting of proteins using a combination of top-down electron transfer dissociation and ion mobility

Conformations of the Huntingtin N-term in aqueous solution from atomistic simulations

Copper binding to the N-terminally acetylated, naturally occurring form of alpha-synuclein induces local helical folding

Copper(II) and the pathological H50Q α-synuclein mutant: Environment meets genetics

Developing predictive rules for coordination geometry from visible circular dichroism of copper(II) and nickel(II) ions in histidine and amide main-chain complexes

Diminazene Is a Slow Pore Blocker of Acid-Sensing Ion Channel 1a (ASIC1a).

Docking Ligands on Protein Surfaces: The Case Study of Prion Protein

Dominant-negative effects in prion diseases: insights from molecular dynamics simulations on mouse prion protein chimeras

Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study

Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors

Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity.

HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods

HIV-1 integrase binding to its cellular partners: a perspective from computational biology

High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation

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

Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study

Insight into the Mechanism of Intramolecular Inhibition of the Catalytic Activity of Sirtuin 2 (SIRT2).

Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization

Investigating targets for neuropharmacological intervention by molecular dynamics simulations

Local Fluctuations and Conformational Transitions in Proteins

Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960

Molecular Mechanism of Huntington’s Disease — A Computational Perspective

Molecular Recognition of Platinated DNA from Chromosomal HMGB1.

Molecular basis for structural heterogeneity of an intrinsically disordered protein bound to a partner by combined ESI-IM-MS and modeling

Molecular dynamics simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 transactivation responsive RNA.

Molecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimer

Molecular view of ligands specificity for CAG repeats in anti-Huntington therapy

Nucleolar-nucleoplasmic shuttling of TARG1 and its control by DNA damage-induced poly-ADP-ribosylation and by nucleolar transcription.

Proton Dynamics in Protein Mass Spectrometry. ⬇️

Rare FLT3 deletion mutants may provide additional treatment options to patients with AML: an approach to individualized medicine.

Reducing Mutant Huntingtin Protein Expression in Living Cells by a Newly Identified RNA CAG Binder.

RhoA regulates translation of the Nogo-A decoy SPARC in white matter-invading glioblastomas

Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study

Role of Prion Disease-Linked Mutations in the Intrinsically Disordered N-Terminal Domain of the Prion Protein

Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly

Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach

Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions ⬇️

Structural Modeling of Human Prion Protein's Point Mutations

Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics

Structural facets of disease-linked human prion protein mutants: a molecular dynamic study

Structural prediction of the interaction of the tumor suppressor p27KIP1 with cyclin A/CDK2 identifies a novel catalytically relevant determinant

Structural predictions of neurobiologically relevant G-protein coupled receptors and intrinsically disordered proteins

Structural properties of polyglutamine aggregates investigated via molecular dynamics simulations

Sulfoximines as ATR inhibitors: Analogs of VE-821.

The Conorfamide RPRFa Stabilizes the Open Conformation of Acid-Sensing Ion Channel 3 via the Nonproton Ligand–Sensing Domain

The conserved macrodomains of the non-structural proteins of Chikungunya virus and other pathogenic positive strand RNA viruses function as mono-ADP-ribosylhydrolases

The structural impact of DNA mismatches

Unifying view of mechanical and functional hotspots across class A GPCRs.

Vibrational Energy in Proteins Correlates with Topology