List of works - Giulia Morra

A molecular dynamics study of the interaction of D-peptide amyloid inhibitors with their target sequence reveals a potential inhibitory pharmacophore conformation.

scientific article published on 31 July 2008

Allosteric Modulators of HSP90 and HSP70: Dynamics Meets Function through Structure-Based Drug Design

article

Allosteric Regulation Points Control the Conformational Dynamics of the Molecular Chaperone Hsp90.

scientific article published on 20 September 2016

An atomistic view of Hsp70 allosteric crosstalk: from the nucleotide to the substrate binding domain and back

scientific article published on 30 March 2016

Computational studies of G protein-coupled receptor complexes: Structure and dynamics.

scientific article

Computational study of the resistance shown by the subtype B/HIV-1 protease to currently known inhibitors

scientific article

Corresponding functional dynamics across the Hsp90 Chaperone family: insights from a multiscale analysis of MD simulations

scientific article (publication date: 2012)

Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

scientific article published on 2 November 2016

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

scientific article published on 27 June 2014

Dynamics-Based Discovery of Allosteric Inhibitors: Selection of New Ligands for the C-terminal Domain of Hsp90.

scientific article published on 30 August 2010

HMGB1-carbenoxolone interactions: dynamics insights from combined nuclear magnetic resonance and molecular dynamics.

scientific article published on 3 February 2011

Identification of Domains in Protein Structures from the Analysis of Intramolecular Interactions ⬇️

scientific article published on March 2, 2012

Investigating Allostery in Molecular Recognition: Insights from a Computational Study of Multiple Antibody–Antigen Complexes

scientific article published on 02 January 2013

Investigating dynamic and energetic determinants of protein nucleic acid recognition: analysis of the zinc finger zif268-DNA complexes ⬇️

scientific article published on November 24, 2010

Investigating the mechanism of peptide aggregation: insights from mixed monte carlo-molecular dynamics simulations.

scientific article

Mechanisms of Differential Allosteric Modulation in Homologous Proteins: Insights from the Analysis of Internal Dynamics and Energetics of PDZ Domains

article

Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin

scientific article published on 18 December 2017

Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion.

scientific article

Modeling signal propagation mechanisms and ligand-based conformational dynamics of the Hsp90 molecular chaperone full-length dimer

scientific article

Molecular Mechanism of Allosteric Communication in Hsp70 Revealed by Molecular Dynamics Simulations ⬇️

scientific article published on December 27, 2012

Molecular dynamics and docking simulation of a natural variant of Activated Protein C with impaired protease activity: implications for integrin-mediated antiseptic function.

scientific article

Molecular dynamics simulations of proteins and peptides: from folding to drug design.

scientific article published on April 2008

Predicting interaction sites from the energetics of isolated proteins: a new approach to epitope mapping.

scientific article

Protein and lipid interactions driving molecular mechanisms of in meso crystallization

scientific article published on 14 February 2014

Relationship between energy distribution and fold stability: Insights from molecular dynamics simulations of native and mutant proteins

article

Role of Terahertz (THz) Fluctuations in the Allosteric Properties of the PDZ Domains.

scientific article

Role of ions on structure and stability of a synthetic gramicidin ion channel in solution. A molecular dynamics study

scientific article published on 01 May 2005

Stability and fluctuations of amide hydrogen bonds in a bacterial cytochrome c: a molecular dynamics study.

scientific article published on 16 November 2005

Structural Stability and Flexibility Direct the Selection of Activating Mutations in Epidermal Growth Factor Receptor Kinase

scientific article published on 10 July 2015

Surface energetics and protein-protein interactions: analysis and mechanistic implications

scientific article

Understanding the Differential Selectivity of Arrestins toward the Phosphorylation State of the Receptor.

scientific article published on 12 July 2016

Unfolding of the cold shock protein studied with biased molecular dynamics ⬇️

scientific article published on November 15, 2003

List of works by Giulia Morra

A molecular dynamics study of the interaction of D-peptide amyloid inhibitors with their target sequence reveals a potential inhibitory pharmacophore conformation.

Allosteric Modulators of HSP90 and HSP70: Dynamics Meets Function through Structure-Based Drug Design

Allosteric Regulation Points Control the Conformational Dynamics of the Molecular Chaperone Hsp90.

An atomistic view of Hsp70 allosteric crosstalk: from the nucleotide to the substrate binding domain and back

Computational studies of G protein-coupled receptor complexes: Structure and dynamics.

Computational study of the resistance shown by the subtype B/HIV-1 protease to currently known inhibitors

Corresponding functional dynamics across the Hsp90 Chaperone family: insights from a multiscale analysis of MD simulations

Crystal Structure of the DFNKF Segment of Human Calcitonin Unveils Aromatic Interactions between Phenylalanines

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

Dynamics-Based Discovery of Allosteric Inhibitors: Selection of New Ligands for the C-terminal Domain of Hsp90.

HMGB1-carbenoxolone interactions: dynamics insights from combined nuclear magnetic resonance and molecular dynamics.

Identification of Domains in Protein Structures from the Analysis of Intramolecular Interactions ⬇️

Investigating Allostery in Molecular Recognition: Insights from a Computational Study of Multiple Antibody–Antigen Complexes

Investigating dynamic and energetic determinants of protein nucleic acid recognition: analysis of the zinc finger zif268-DNA complexes ⬇️

Investigating the mechanism of peptide aggregation: insights from mixed monte carlo-molecular dynamics simulations.

Mechanisms of Differential Allosteric Modulation in Homologous Proteins: Insights from the Analysis of Internal Dynamics and Energetics of PDZ Domains

Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin

Methionine sulfoxides on prion protein Helix-3 switch on the alpha-fold destabilization required for conversion.

Modeling signal propagation mechanisms and ligand-based conformational dynamics of the Hsp90 molecular chaperone full-length dimer

Molecular Mechanism of Allosteric Communication in Hsp70 Revealed by Molecular Dynamics Simulations ⬇️

Molecular dynamics and docking simulation of a natural variant of Activated Protein C with impaired protease activity: implications for integrin-mediated antiseptic function.

Molecular dynamics simulations of proteins and peptides: from folding to drug design.

Predicting interaction sites from the energetics of isolated proteins: a new approach to epitope mapping.

Protein and lipid interactions driving molecular mechanisms of in meso crystallization

Relationship between energy distribution and fold stability: Insights from molecular dynamics simulations of native and mutant proteins

Role of Terahertz (THz) Fluctuations in the Allosteric Properties of the PDZ Domains.

Role of ions on structure and stability of a synthetic gramicidin ion channel in solution. A molecular dynamics study

Stability and fluctuations of amide hydrogen bonds in a bacterial cytochrome c: a molecular dynamics study.

Structural Stability and Flexibility Direct the Selection of Activating Mutations in Epidermal Growth Factor Receptor Kinase

Surface energetics and protein-protein interactions: analysis and mechanistic implications

Understanding the Differential Selectivity of Arrestins toward the Phosphorylation State of the Receptor.

Unfolding of the cold shock protein studied with biased molecular dynamics ⬇️