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Essential dynamics of proteinsProtein Folding Pathways Revealed by Essential Dynamics Sampling.Essential dynamics for the study of microstructures in liquids.Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data.Domain motions in bacteriophage T4 lysozyme: a comparison between molecular dynamics and crystallographic data.Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.Extended molecular dynamics simulation of the carbon monoxide migration in sperm whale myoglobin.In silico characterization of protein partial molecular volumes and hydration shells.The kinetics of ligand migration in crystallized myoglobin as revealed by molecular dynamics simulations.Monitoring the folding kinetics of a β-hairpin by time-resolved IR spectroscopy in silico.Molecular dynamics simulation of sperm whale myoglobin: effects of mutations and trapped CO on the structure and dynamics of cavities.Charge transfer equilibria of aqueous single stranded DNA.Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe.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.Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method.Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.Can a synthetic thread act as an electrochemically switchable molecular device?Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.Structure from NMR and molecular dynamics: Distance restraining inhibits motion in the essential subspace.Structural, thermodynamic, and kinetic properties of Gramicidin analogue GS6 studied by molecular dynamics simulations and statistical mechanics.Conformational fluctuations and electronic properties in myoglobin.A few key residues determine the high redox potential shift in azurin mutants.How the Reorganization Free Energy Affects the Reduction Potential of Structurally Homologous Cytochromes.New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.Thermodynamic and kinetic characterization of a beta-hairpin peptide in solution: an extended phase space sampling by molecular dynamics simulations in explicit water.Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.Theoretical characterization of alpha-helix and beta-hairpin folding kinetics.Molecular mechanisms of activation in CDK2.Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theoryInclusion 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 studyTheoretical study of intramolecular charge transfer in π-conjugated oligomersPrediction of protein conformational freedom from distance constraintsMolecular dynamics simulation of the aggregation of the core-recognition motif of the islet amyloid polypeptide in explicit waterConformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational StudyThe essential dynamics of thermolysin: Confirmation of the hinge-bending motion and comparison of simulations in vacuum and waterModeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approachEntropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigationModeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case StudyAggregation of small peptides studied by molecular dynamics simulations
P50
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P50
description
onderzoeker
@nl
researcher ORCID ID = 0000-0001-9488-0536
@en
name
Andrea Amadei
@ast
Andrea Amadei
@en
Andrea Amadei
@es
Andrea Amadei
@nl
type
label
Andrea Amadei
@ast
Andrea Amadei
@en
Andrea Amadei
@es
Andrea Amadei
@nl
altLabel
A. Amadei
@nl
prefLabel
Andrea Amadei
@ast
Andrea Amadei
@en
Andrea Amadei
@es
Andrea Amadei
@nl
P108
P106
P1153
7004430661
P31
P496
0000-0001-9488-0536