Lista de obras - Andrea Amadei - Dominio Público Uruguay

A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution

artículo científico publicado en 2010

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 kinetic model for the internal motions of proteins: diffusion between multiple harmonic wells

artículo científico publicado en 1999

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

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

artículo científico publicado en 2011

Can a synthetic thread act as an electrochemically switchable molecular device?

artículo científico publicado en 2008

Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe

artículo científico publicado en 2010

Charge transfer equilibria of aqueous single stranded DNA.

artículo científico publicado en 2009

Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study

artículo científico publicado en 2005

Conformational fluctuations and electronic properties in myoglobin.

artículo científico publicado en 2004

Domain motions in bacteriophage T4 lysozyme: a comparison between molecular dynamics and crystallographic data.

artículo científico publicado en 1998

Effect of High Exogenous Electric Pulses on Protein Conformation: Myoglobin as a Case Study

artículo científico publicado en 2013

Effects of local electric fields on the redox free energy of single stranded DNA

artículo científico publicado en 2010

Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation

Essential dynamics for the study of microstructures in liquids

artículo científico publicado en 2014

Essential dynamics of proteins

artículo científico publicado en 1993

Extended molecular dynamics simulation of the carbon monoxide migration in sperm whale myoglobin

artículo científico publicado en 2004

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

artículo científico publicado en 2018

Folding propensity and biological activity of peptides: New insights from conformational properties of a novel peptide derived from Vitreoscilla haemoglobin

scientific article published on 01 September 2007

Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method

artículo científico publicado en 2010

Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study

scientific article published on 01 March 2005

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

artículo científico publicado en 2014

Identification of functional and unfolding motions of cutinase as obtained from molecular dynamics computer simulations

scientific article published on 01 November 1998

In silico characterization of protein partial molecular volumes and hydration shells.

artículo científico publicado en 2015

Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV–Vis absorption spectrum of para-nitroaniline as a case study

article

Kinetics of carbon monoxide migration and binding in solvated myoglobin as revealed by molecular dynamics simulations and quantum mechanical calculations

artículo científico publicado en 2009

Kinetics of carbon monoxide migration and binding in solvated neuroglobin as revealed by molecular dynamics simulations and quantum mechanical calculations

artículo científico publicado en 2011

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

scientific article published on 20 January 2020

Modeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case Study

artículo científico publicado en 2011

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

Modelling vibrational relaxation in complex molecular systems

artículo científico publicado en 2019

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 mechanisms of activation in CDK2.

artículo científico publicado en 2013

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 effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study

artículo científico publicado en 2006

Prediction of protein conformational freedom from distance constraints

artículo científico publicado en 1997

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 rearrangements of the two domains of Azotobacter vinelandii rhodanese upon sulfane sulfur release: essential molecular dynamics, 15N NMR relaxation and deuterium exchange on the uniformly labeled protein

artículo científico publicado en 2003

Structural, thermodynamic, and kinetic properties of Gramicidin analogue GS6 studied by molecular dynamics simulations and statistical mechanics

artículo científico publicado en 2009

Structure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace.

artículo científico publicado en 1995

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

scientific article published on 09 August 2012

The conformation of constitutive DNA interaction sites for eukaryotic DNA topoisomerase I on intrinsically curved DNAs

artículo científico publicado en 1991

The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations

artículo científico publicado en 2010

The essential dynamics of thermolysin: Confirmation of the hinge-bending motion and comparison of simulations in vacuum and water

article

The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations.

artículo científico publicado en 2008

Theoretical characterisation of the electronic excitation in liquid water

artículo científico publicado en 2005

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

artículo científico publicado en 2005

Theoretical characterization of electronic states in interacting chemical systems

artículo científico publicado en 2009

Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data.

artículo científico publicado en 2008

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

artículo científico publicado en 2014

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.

artículo científico publicado en 2013

Theoretical modeling of enzyme reactions: the thermodynamics of formation of compound 0 in horseradish peroxidase

scientific article published on 21 February 2008

Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.

artículo científico publicado en 2006

Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case

artículo científico publicado en 2005

Theoretical study of intramolecular charge transfer in π-conjugated oligomers

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

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a Trp-cage

scientific article published on 01 October 2019

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

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

artículo científico publicado en 2018

Lista de obras de Andrea Amadei

A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution

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 kinetic model for the internal motions of proteins: diffusion between multiple harmonic wells

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

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

Can a synthetic thread act as an electrochemically switchable molecular device?

Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe

Charge transfer equilibria of aqueous single stranded DNA.

Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study

Conformational fluctuations and electronic properties in myoglobin.

Domain motions in bacteriophage T4 lysozyme: a comparison between molecular dynamics and crystallographic data.

Effect of High Exogenous Electric Pulses on Protein Conformation: Myoglobin as a Case Study

Effects of local electric fields on the redox free energy of single stranded DNA

Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation

Essential dynamics for the study of microstructures in liquids

Essential dynamics of proteins

Extended molecular dynamics simulation of the carbon monoxide migration in sperm whale myoglobin

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

Folding propensity and biological activity of peptides: New insights from conformational properties of a novel peptide derived from Vitreoscilla haemoglobin

Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method

Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study

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

Identification of functional and unfolding motions of cutinase as obtained from molecular dynamics computer simulations

In silico characterization of protein partial molecular volumes and hydration shells.

Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV–Vis absorption spectrum of para-nitroaniline as a case study

Kinetics of carbon monoxide migration and binding in solvated myoglobin as revealed by molecular dynamics simulations and quantum mechanical calculations

Kinetics of carbon monoxide migration and binding in solvated neuroglobin as revealed by molecular dynamics simulations and quantum mechanical calculations

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

Modeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case Study

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

Modelling vibrational relaxation in complex molecular systems

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 mechanisms of activation in CDK2.

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 effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study

Prediction of protein conformational freedom from distance constraints

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 rearrangements of the two domains of Azotobacter vinelandii rhodanese upon sulfane sulfur release: essential molecular dynamics, 15N NMR relaxation and deuterium exchange on the uniformly labeled protein

Structural, thermodynamic, and kinetic properties of Gramicidin analogue GS6 studied by molecular dynamics simulations and statistical mechanics

Structure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace.

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

The conformation of constitutive DNA interaction sites for eukaryotic DNA topoisomerase I on intrinsically curved DNAs

The effects of the L29F mutation on the ligand migration kinetics in crystallized myoglobin as revealed by molecular dynamics simulations

The essential dynamics of thermolysin: Confirmation of the hinge-bending motion and comparison of simulations in vacuum and water

The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations.

Theoretical characterisation of the electronic excitation in liquid water

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

Theoretical characterization of electronic states in interacting chemical systems

Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data.

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.

Theoretical modeling of enzyme reactions: the thermodynamics of formation of compound 0 in horseradish peroxidase

Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.

Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case

Theoretical study of intramolecular charge transfer in π-conjugated oligomers

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.

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a Trp-cage

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

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