ÉA

Éric A. Perpète

University of Namur

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Denis Jacquemin

Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation

118

Catherine Michaux

University of Namur

Julien Preat

Universitat Politècnica de Catalunya

Jean‐Marie André

Arènes: politique, santé publique, environnement, médias

Carlo Adamo

Chimie ParisTech

Valérie Wathelet

University of Namur

Benoı̂t Champagne

University of Namur

Carlos Alemán

Universitat Politècnica de Catalunya

Ilaria Ciofini

Chimie ParisTech

Johan Wouters

University of Namur

Cooperative Institutions

University of Namur

Centre National de la Recherche Scientifique

Universitat Politècnica de Catalunya

Laboratoire de Chimie Théorique

University of Liège

FC Barcelona

UCLouvain

Division of Chemistry

Université de Lorraine

Chimie ParisTech

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A TD-DFT study of the absorption spectra of fast dye salts

Chemical Physics Letters (2005)

Denis Jacquemin Julien Preat Éric A. Perpète

Cationic polymerization

Substitution (logic)

10.1016/j.cplett.2005.05.081

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Citations (118)

Towards the understanding of the absorption spectra of NAD(P)H/NAD(P)+ as a common indicator of dehydrogenase enzymatic activity

Chemical Physics Letters (2007)

Jérôme de Ruyck Maureen Famerée Johan Wouters Éric A. Perpète Julien Preat

10.1016/j.cplett.2007.10.092

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Citations (47)

Simulation de la perception des couleurs de colorants organiques

Adèle D. Laurent Valérie Wathelet Michaël Bouhy Denis Jacquemin Éric A. Perpète

La couleur d'un objet n'est pas liee a la matiere de maniere intrinseque, elle est plutot une perception, une interpretation de la lumiere renvoyee ou absorbee par l'objet. Il convient donc d'etudier les colorants, tres utilises dans l'industrie (automobile, cosmetologie, chimie, bâtiment...), avec le plus grand soin. La methode reside dans le fait de quantifier la couleur d'un colorant a partir du calcul de son spectre d'absorption. Les parametres comme le spectre d'absorption du colorant, la densite spectrale de l'illuminant ainsi que la reflexion du support sont au cœur des modeles colorimetriques.

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Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

Chemical Physics Letters (2008)

Denis Jacquemin Éric A. Perpète Gustavo E. Scuseria Ilaria Ciofini Carlo Adamo

Molecular electronic transition

10.1016/j.cplett.2008.09.071

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Citations (97)

A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI

Theoretical Chemistry Accounts (2008)

Julien Preat Denis Jacquemin Daniel P. Vercauteren Éric A. Perpète

10.1007/s00214-007-0405-4

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Citations (11)

Molecular characterization of l-phenylalanine terminated poly(l-lactide) conjugates

RSC Advances (2014)

Sara K. Murase Nurit Haspel Luís J. del Valle Éric A. Perpète Catherine Michaux

Peptide–polymer conjugates made of poly(L-lactide) and L-phenylalanine or L,L-diphenylalanine (F–PLA and FF–PLA, respectively) have been synthesized by the ring-opening polymerization of L-lactide using the peptide fragment as an initiator. The structure of the conjugates was confirmed by 1H NMR, FT-IR, GPC, UV-Vis and CD. Molecular dynamics simulations have been used to identify both the conformational preferences of the FF–PLA conjugate in solution and the potential intramolecular interactions between the peptide and polymer blocks, while TD-DFT calculations have been applied to model the electronic transitions observed by the UV-Vis absorption spectroscopy. Results show that the polymer fragment prefers a random coil or a mix of helix/strand while the peptide fragment tends to have folded and helical conformations. Although the degree of interaction between the two fragments is slightly higher than that reported for other peptide–polymer conjugates, it is small enough to suggest that FF–PLA is a potential candidate to aggregate forming peptide-guided organizations via self-assembly. On the other hand, quantum mechanical calculations have allowed us to identify the π → π* transition, which is typically observed in helical peptides and proteins, as well as the n → π* transition along the N–C–O backbone.

Lactide

Conjugate

Random coil

Helix (gastropod)

10.1039/c4ra01534g

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Citations (12)

Structural characterisation of amyloidogenic intrinsically disordered zinc finger protein isoforms DPF3b and DPF3a

International Journal of Biological Macromolecules (2022)

Julien Mignon Denis Mottet Tanguy Leyder Vladimir N. Uversky Éric A. Perpète

Intrinsically Disordered Proteins

Random coil

Amyloid (mycology)

Fluorescence Correlation Spectroscopy

10.1016/j.ijbiomac.2022.07.102

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Citations (12)

DFT and TD‐DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models

International Journal of Quantum Chemistry (2006)

Julien Preat Pierre‐François Loos Xavier Assfeld Denis Jacquemin Éric A. Perpète

Abstract We report the calculation of liquid‐phase infrared (IR) and ultraviolet (UV) spectra in the framework of the solute's response to the reaction field of several solvents. In particular, we compare these two properties for the multipolar expansion model developed in the Nancy continuum model (NCM) and the polarized continuum model (PCM) scheme developed in Pise and Naples. All calculations are carried out at the (TD‐)DFT/6–311G( 2d,2p ) level of theory. The cavity size used for modeling the solute effects on the IR and UV spectra are examined. To calibrate the solute cavity size, we have investigated the IR spectra of coumarin and of a set of 14 additional solutes of different size and polarity in several dielectrical surroundings. It turns out that: (i) PCM and NCM present an identical behavior when a common cavity is used to calibrate the models; and (ii) for both NCM and PCM models, the IR spectra are highly sensitive to the solute and solvent polarity. The UV/VIS investigation of coumarin derivatives demonstrates that both models provide close estimates of λ max independent of the solute cavity size. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

Ultraviolet

Polarity (international relations)

10.1002/qua.21182

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Citations (36)

Toward a Theoretical Quantitative Estimation of the λ_m_ax of Anthraquinones-Based Dyes

Journal of Chemical Theory and Computation (2006)

Éric A. Perpète Valérie Wathelet Julien Preat Christophe Lambert Denis Jacquemin

We have computed the absorption spectra of a large series of anthraquinone dyes by using the time-dependent density functional theory (TD-DFT) for the excited-state calculations and the polarizable continuum model (PCM) for evaluating bulk solvent effects. On one hand, we compare the results obtained with the B3LYP and the PBE0 hybrid functionals, combined with different atomic basis sets. On the other hand, using multiple linear regression, we take advantage of the λmax predicted by these two functionals in order to reach the best agreement between theoretical estimates and experimental measurements. It turns out that 1. PBE0 provides more accurate results than B3LYP; in addition the average errors provided by the former are less basis set dependent. 2. Multiple linear regression provides excited state spectra in better agreement with experiment than any simple linear fit that could be performed. 3. Using our best fitting procedure, we obtained a mean absolute error of 6 nm for a set of 66 anthraquinones, with no deviations exceeding 25 nm. The related standard deviation, useful for predictions, is only 8 nm, i.e.,[Formula: see text] =[Formula: see text] ± 8 nm (or ±0.05 eV) for unknown anthraquinone compounds.

Polarizable continuum model

Relative standard deviation

Anthraquinones

Basis (linear algebra)

Anthraquinones

10.1021/ct050287w

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Citations (101)

3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes

Journal of Biomolecular Structure and Dynamics (2018)

Maximilien Lopes‐Rodrigues David Zanuy Carlos Alemán Catherine Michaux Éric A. Perpète

Brucella melitensis is a pathogenic bacterium responsible for brucellosis in mammals and humans. Its outer membrane proteins (Omp) control the diffusion of solutes through the membrane, and they consequently have a crucial role in the design of diagnostics and vaccines. Moreover, such proteins have recently revealed their potential for protein-based biomaterials. In the present contribution, the structure of the B. melitensis porin Omp2a is built using the RaptorX threading method. This is a 16-stranded β-barrel with an α-helix on the third loop folding inside the barrel and forming the constriction zone of the channel, a typical feature of general porins such as PhoE and OmpF. The preferential diffusion of cations over anions experimentally observed in anterior studies is evidenced by the presence of distinct clusters of charges in the extracellular loops and in the inner pore. Docking studies support the previously reported hypothesis of Omp2a ability to aid maltotetraose diffusion. The monomer model is then assembled into a homotrimer, stabilized by the L2 loop involved in most of the interface interactions. The stability of the trimer is evaluated in three bilayers: pure 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), pure 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE) and a mixture of 1:1 of POPC/POPE. All-atom molecular dynamics simulations demonstrate the β-barrel-structural stability over time even though a breathing-like motion is observed. Compared to the pure bilayers, the POPC/POPE better preserves the integrity of the protein and its channel. Overall, this work demonstrates the relevancy of the Omp2a model and will help to design new therapeutic agents and bioinspired nanomaterials.

POPC

Porin

Trimer

Ankyrin

Pore-forming toxin

10.1080/07391102.2018.1529627

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Citations (6)