Lista de obras - Isabella Daidone - Dominio Público Uruguay

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

artículo científico publicado en 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.

artículo científico publicado en 2004

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

artículo científico publicado en 2012

Aggregation of small peptides studied by molecular dynamics simulations

artículo científico publicado en 2006

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

artículo científico publicado el 2 de octubre de 2012

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

artículo científico publicado en 2017

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

artículo científico publicado en 2011

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

artículo científico publicado en 2004

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

artículo científico publicado en 2008

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.

artículo científico publicado en 2017

Configurational subdiffusion of peptides: a network study

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2011

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

artículo científico publicado en 2019

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

artículo científico publicado en 2016

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

artículo científico publicado en 2018

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

artículo científico publicado en 2022

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

artículo científico publicado en 2014

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

artículo científico publicado en 2019

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

artículo científico publicado en 2010

Instantaneous normal modes and the protein glass transition

artículo científico publicado en 2009

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

artículo científico publicado en 2004

Mechanism of DNA recognition by the restriction enzyme EcoRV.

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 2011

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

artículo científico publicado en 2015

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

artículo científico publicado en 2011

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

Protein Folding Pathways Revealed by Essential Dynamics Sampling

artículo científico publicado en 2008

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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 1 de enero de 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

artículo científico publicado en 2011

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

artículo científico publicado en 2008

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

artículo científico publicado en 2020

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

artículo científico publicado en 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.

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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.

artículo científico publicado en 2005

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

artículo científico publicado en 2019

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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

Lista de obras de Isabella Daidone

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

A general theoretical model for electron transfer reactions in complex systems

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

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

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

Aggregation of small peptides studied by molecular dynamics simulations

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

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

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

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

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

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

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

Configurational subdiffusion of peptides: a network study

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

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

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

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

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

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

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

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

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

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

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

Instantaneous normal modes and the protein glass transition

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

Mechanism of DNA recognition by the restriction enzyme EcoRV.

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

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

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

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

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

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

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

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

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

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

Protein Folding Pathways Revealed by Essential Dynamics Sampling

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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