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List of works by Isabella Daidone

A few key residues determine the high redox potential shift in azurin mutants.

scientific article published on 18 September 2015

A general theoretical model for electron transfer reactions in complex systems

scientific article published on 09 December 2011

A molecular dynamics study of acylphosphatase in aggregation-promoting conditions: the influence of trifluoroethanol/water solvent.

scientific article

A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy

scientific article published on 03 October 2018

A theoretical reappraisal of polylysine in the investigation of secondary structure sensitivity of infrared spectra

scientific article published on 07 March 2012

Aggregation of small peptides studied by molecular dynamics simulations

scientific article published on 01 December 2006

Alteration of Water Structure by Peptide Clusters Revealed by Neutron Scattering in the Small-Angle Region (below 1 Å−1) ⬇️

scientific article published on October 2, 2012

Alternative Electron-Transfer Channels Ensure Ultrafast Deactivation of Light-Induced Excited States in Riboflavin Binding Protein

scientific article published on 30 June 2017

Analysis of infrared spectra of β-hairpin peptides as derived from molecular dynamics simulations

scientific article published on 26 September 2011

Beta-hairpin conformation of fibrillogenic peptides: structure and alpha-beta transition mechanism revealed by molecular dynamics simulations

scientific article

Charge-based interactions between peptides observed as the dominant force for association in aqueous solution

scientific article

Common folding mechanism of a beta-hairpin peptide via non-native turn formation revealed by unbiased molecular dynamics simulations

scientific article published on 01 December 2009

Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species.

scientific article

Configurational subdiffusion of peptides: a network study

scientific article published on 02 February 2011

Conformational Change in the Mechanism of Inclusion of Ketoprofen in β-Cyclodextrin: NMR Spectroscopy, Ab Initio Calculations, Molecular Dynamics Simulations, and Photoreactivity.

scientific article published on 30 September 2016

Conformational study of bovine lactoferricin in membrane-micking conditions by molecular dynamics simulation and circular dichroism

scientific article published on 19 November 2010

Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

scientific article published on 28 August 2020

Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

scientific article

Evidence of a Thermodynamic Ramp for Hole Hopping to Protect a Redox Enzyme from Oxidative Damage

scientific article published on 15 March 2019

Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteins.

scientific article published on 24 June 2016

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

scientific article published on 14 September 2018

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

scientific article published on 04 April 2022

How the Reorganization Free Energy Affects the Reduction Potential of Structurally Homologous Cytochromes

scientific article published on 14 April 2014

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

scientific article published on 19 July 2019

Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains

scientific article

Instantaneous normal modes and the protein glass transition

scientific article published on January 2009

Investigating the accessibility of the closed domain conformation of citrate synthase using essential dynamics sampling.

scientific article

Mechanism of DNA recognition by the restriction enzyme EcoRV.

scientific article published on 18 June 2010

Modeling amino-acid side chain infrared spectra: the case of carboxylic residues

scientific article published on 20 January 2020

Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach

Molecular dynamics simulation of sperm whale myoglobin: effects of mutations and trapped CO on the structure and dynamics of cavities

scientific article published on 22 April 2005

Molecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit water

article

Molecular origin of Gerstmann-Sträussler-Scheinker syndrome: insight from computer simulation of an amyloidogenic prion peptide.

scientific article

Monitoring the folding kinetics of a β-hairpin by time-resolved IR spectroscopy in silico.

scientific article

New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.

scientific article published on 8 July 2011

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study.

scientific article

On the structural affinity of macromolecules with different biological properties: molecular dynamics simulations of a series of TEM-1 mutants

scientific article published on 12 June 2013

Parallel folding pathways of Fip35 WW domain explained by infrared spectra and their computer simulation

scientific article published on 7 September 2017

Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model

scientific article published on 11 October 2016

Protein Folding Pathways Revealed by Essential Dynamics Sampling

scientific article

Simulation of the amide I infrared spectrum in photoinduced peptide folding/unfolding transitions

scientific article published on 03 October 2013

Solvent electrostriction-driven peptide folding revealed by quasi-Gaussian entropy theory and molecular dynamics simulation

scientific article published on 12 August 2008

Structural and dynamical properties of KTS‐disintegrins: A comparison between Obtustatin and Lebestatin ⬇️

scientific article published on January 1, 2013

Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study

article

Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations

scientific article

Subdiffusion in peptides originates from the fractal-like structure of configuration space

scientific article published on 06 May 2008

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 16 December 2020

Surface Packing Determines the Redox Potential Shift of Cytochrome c Adsorbed on Gold

scientific article published on 03 September 2014

The Reversible Opening of Water Channels in Cytochrome c Modulates the Heme Iron Reduction Potential

scientific article published on 09 August 2012

Theoretical characterization of alpha-helix and beta-hairpin folding kinetics.

scientific article published in October 2005

Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.

scientific article

Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.

scientific article published on 29 January 2010

Thermodynamic and kinetic characterization of a beta-hairpin peptide in solution: an extended phase space sampling by molecular dynamics simulations in explicit water.

scientific article published in May 2005

Tip-Enhanced Infrared Difference-Nanospectroscopy of the Proton Pump Activity of Bacteriorhodopsin in Single Purple Membrane Patches

scientific article published on 17 April 2019

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

scientific article published on 14 May 2018

β-Structure within the Denatured State of the Helical Protein Domain BBL.

scientific article published on 14 August 2015

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