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Crystal structure of the peroxisome proliferator-activated receptor gamma (PPARgamma) ligand binding domain complexed with a novel partial agonist: a new region of the hydrophobic pocket could be exploited for drug designStructural basis of the transactivation deficiency of the human PPARγ F360L mutant associated with familial partial lipodystrophyAn integrated computational approach to rationalize the activity of non-zinc-binding MMP-2 inhibitorsEssential 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.Crabrolin, a natural antimicrobial peptide: structural properties.Antimicrobial peptides: natural templates for synthetic membrane-active compounds.Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.Role of the amino sugar in the DNA binding of disaccharide anthracyclines: crystal structure of the complex MAR70/d(CGATCG).Theoretical characterization of carbon monoxide vibrational spectrum in sperm whale myoglobin distal pocket.Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates.Structural insight into peroxisome proliferator-activated receptor gamma binding of two ureidofibrate-like enantiomers by molecular dynamics, cofactor interaction analysis, and site-directed mutagenesis.Theoretical study of alpha-84 phycocyanobilin chromophore from the thermophilic cyanobacterium Synechococcus elongatus.Liposome destabilization by a 2,7-diazapyrenium derivative through formation of transient pores in the lipid bilayer.Charge transfer equilibria of aqueous single stranded DNA.Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe.Computational study of the catalytic domain of human neutrophil collagenase. specific role of the S3 and S'3 subsites in the interaction with a phosphonate inhibitor.Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.Peptides containing 4-amino-1,2-dithiolane-4-carboxylic acid (Adt): conformation of Boc-Adt-Adt-NHMe and NH...S interactions.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.Reaction diastereoselectivity of chiral aminoalcohols/[Co(II)NO3]+ complexes in evaporating ESI nanodroplets: new insights from a joint experimental and computational investigation.The role of arginine 38 in horseradish peroxidase enzyme revisited: a computational investigation.Gold-catalyzed reactions of 2-alkynyl-phenylamines with alpha,beta-enones.Physicochemical properties of fluorescent probes: experimental and computational determination of the overlapping pKa values of carboxyfluorescein.Can a synthetic thread act as an electrochemically switchable molecular device?Fast stereoselective reactions in electrosprayed Co(II)/neurotransmitter nanodroplets.Modelling of the effect of solute structure and mobile phase pH and composition on the retention of phenoxy acid herbicides in reversed-phase high-performance liquid chromatography.Folding propensity of anoplin: A molecular dynamics study of the native peptide and four mutated isoforms.Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.P-113 peptide: New experimental evidences on its biological activity and conformational insights from molecular dynamics simulations.Conformational fluctuations and electronic properties in myoglobin.New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography.A Gas-Phase Model for the Pt+ -Catalyzed Coupling of Methane and Ammonia.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 studyStructure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation studyTheoretical study of intramolecular charge transfer in π-conjugated oligomers
P50
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P50
description
researcher ORCID ID = 0000-0003-2959-0158
@en
wetenschapper
@nl
name
Massimiliano Aschi
@ast
Massimiliano Aschi
@en
Massimiliano Aschi
@es
Massimiliano Aschi
@nl
type
label
Massimiliano Aschi
@ast
Massimiliano Aschi
@en
Massimiliano Aschi
@es
Massimiliano Aschi
@nl
prefLabel
Massimiliano Aschi
@ast
Massimiliano Aschi
@en
Massimiliano Aschi
@es
Massimiliano Aschi
@nl
P106
P1153
7003767497
P2456
P31
P496
0000-0003-2959-0158