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Research Output 1994 2019

  • 7789 Citations
  • 44 h-Index
  • 176 Article
  • 1 Book
  • 1 Chapter
2019
Perca fluviatilis
highly unsaturated fatty acids
molecular cloning
endoplasmic reticulum
fatty acids

Influence of the surrounding environment in re-naturalized β-barrel membrane proteins.

Lopes Rodrigues, M., Triguero, J., Torras, J., Perpète, E., Michaux, C., Zanuy, D. & Aleman, C., 2018, In : Biophysical chemistry. 234, p. 6-15

Research output: Contribution to journalArticle

Surface-Active Agents
Peptides
peptides
Molecular dynamics
Surface active agents

Properties of Omp2a-Based Supported Lipid Bilayers: Comparison with Polymeric Bioinspired Membranes

Puiggalí-Jou, A., Pawlowski, J., del Valle, L. J., Michaux, C., Perpète, E., Sek, S. & Alemán, C., 2018, In : ACS Omega. 3, 8, p. 9003-9019

Research output: Contribution to journalArticle

Thermomechanical Response of a Representative Porin for Biomimetics

Lopes Rodrigues, M., Puiggalí-Jou, A., Marti-Balleste, D., del Valle, L. J., Michaux, C., Perpète, E. & Alemán, C., 2018, In : ACS Omega. 3, 7, p. 7856-7867

Research output: Contribution to journalArticle

2016
Fatty Acid Desaturases
Perches
Cloning
Unsaturated Fatty Acids
Organism Cloning

Confinement of a β-barrel protein in nanoperforated free-standing nanomembranes for ion transport

Puiggalí-Jou, A., Pérez-Madrigal, M. M., Del Valle, L. J., Armelin, E., Casas, M. T., Michaux, C., Perpète, E. A., Estrany, F. & Alemán, C., 14 Oct 2016, In : Nanoscale. 8, 38, p. 16922-16935 14 p.

Research output: Contribution to journalArticle

Ions
Proteins
Biofiltration
Nanopores
Spin coating

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights

Etienne, T., Gattuso, H., Michaux, C., Monari, A., Assfeld, X. & Perpète, E. A., 1 Apr 2016, In : Theoretical Chemistry Accounts. 135, 4, 111.

Research output: Contribution to journalArticle

imidazoles
Excited states
Coloring Agents
dyes
excitation
Protein Refolding
Sodium Dodecyl Sulfate
Detergents
Peptides
Dodecanol
2015

Polypyrrole-supported membrane proteins for bio-inspired ion channels

Pérez-Madrigal, M. M., Del Valle, L. J., Armelin, E., Michaux, C., Roussel, G., Perpète, E. A. & Alemán, C., 2015, In : ACS Applied Materials and Interfaces. 7, 3, p. 1632-1643 12 p.

Research output: Contribution to journalArticle

Polypyrroles
Ion Channels
Membrane Proteins
Proteins
Membranes
2014
Monoacylglycerol Lipases
Lactams
Endocannabinoids
Inhibitory Concentration 50
Catalytic Domain

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

Etienne, T., Chbibi, L., Michaux, C., Perpète, E. A., Assfeld, X. & Monari, A., 1 Jan 2014, In : Dyes and pigments. 101, p. 203-211 9 p.

Research output: Contribution to journalArticle

Chromophores
Excited states
Dimers
Agglomeration
Monomers

Heteroleptic pyridyl-carbene iron complexes with tuneable electronic properties

Duchanois, T., Etienne, T., Beley, M., Assfeld, X., Perpète, E. A., Monari, A. & Gros, P. C., 2014, In : European Journal of Inorganic Chemistry. 23, p. 3747-3753 7 p.

Research output: Contribution to journalArticle

Electronic properties
Iron
Ligands
Bearings (structural)
Arsenals

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

Murase, S. K., Haspel, N., Del Valle, L. J., Perpète, E. A., Michaux, C., Nussinov, R., Puiggalí, J. & Alemán, C., 2014, In : RSC Advances. 4, 44, p. 23231-23241 11 p.

Research output: Contribution to journalArticle

Phenylalanine
Peptides
Polymers
Peptide Fragments
Ring opening polymerization
Sodium dodecyl sulfate
Micelles
sodium sulfates
Sodium Dodecyl Sulfate
Molecular dynamics

Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model

Etienne, T., Michaux, C., Monari, A., Assfeld, X. & Perpète, E. A., 1 Jan 2014, In : Dyes and pigments. 100, 1, p. 24-31 8 p.

Research output: Contribution to journalArticle

Electron transitions
Molecules
Dipole moment
Excited states
Organic solvents
Sodium dodecyl sulfate
Micelles
Dynamic light scattering
Molecular Dynamics Simulation
sodium sulfates
2013

A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: The crucial role of dynamic effects

Etienne, T., Very, T., Perpète, E. A., Monari, A. & Assfeld, X., 2 May 2013, In : Journal of physical chemistry B. 117, 17, p. 4973-4980 8 p.

Research output: Contribution to journalArticle

Open Access
embedding
Absorption spectra
DNA
deoxyribonucleic acid
absorption spectra

Refolding of SDS-denatured proteins using amphipathic cosolvents and osmolytes

Roussel, G., Tinti, E., Perpète, E. & Michaux, C., 3 Sep 2013, In : Current Protocols in Protein Science. 28.5, SUPPL.72, p. 1 - 9 9 p., 28.5.

Research output: Contribution to journalArticle

Protein Renaturation
Protein Refolding
Sodium Dodecyl Sulfate
Membrane Proteins
Proteins
Protein Refolding
Sodium dodecyl sulfate
Proteins
Membranes
Enzymes
2012
4 Downloads (Pure)
inulinase
Aspergillus
Glycoside Hydrolases
Catalytic Domain
Hydrolases
6 Downloads (Pure)
Brucella melitensis
Porins
Brucella
Membrane Proteins
Membranes
Excited states
Electronic properties
Density functional theory
Coloring Agents
solar cells

Response of crown ether functionalized polythiophenes to alkaline ions

Zanuy, D., Preat, J., Perpete, E. & Carlos, A., 2012, In : Journal of physical chemistry B. 116, 15, p. 4575-4583

Research output: Contribution to journalArticle

Stochastic simulation of structural properties of natively unfolded and denatured proteins

Curcó, D., Michaux, C., Roussel, G., Tinti, E., Perpete, E. & Alemán, C., 18 Sep 2012, In : Journal of Molecular Modeling. 18, 9, p. 4503 - 4516 14 p.

Research output: Contribution to journalArticle

Intrinsically Disordered Proteins
Structural properties
Hydrodynamics
proteins
Proteins

Assessment of the ωB97 family for excited-state calculations

Jacquemin, D., Perpete, E., Ciofini, I. & Adamo, C., 2011, In : Theoretical Chemistry Accounts.

Research output: Contribution to journalArticle

Binding of cationic conjugated polymers to DNA: Atomistic simulations of adducts involving the Dickerson's dodecamer

Preat, J., Perpete, E. A., Zanuy, D. & Aleman, C., 11 Apr 2011, In : Biomacromolecules. 12, 4, p. 1298-1304 7 p.

Research output: Contribution to journalArticle

Conjugated polymers
DNA
Coulomb interactions
Oligomers
Hydrogen bonds

Combined effect of stacking and solvation on the spontaneous mutation in DNA

Cerón-Carrasco, J. P., Zúñiga, J., Requena, A., Perpète, E. A., Michaux, C. & Jacquemin, D., 28 Aug 2011, In : Physical Chemistry Chemical Physics. 13, 32, p. 14584-14589 6 p.

Research output: Contribution to journalArticle

Proton transfer
Solvation
mutations
solvation
deoxyribonucleic acid

Comparison of microhydration methods: Protonated glycine as a working example

Jacquemin, D., Michaux, C., Perpète, E. A. & Frison, G., 7 Apr 2011, In : Journal of physical chemistry B. 115, 13, p. 3604-3613 10 p.

Research output: Contribution to journalArticle

glycine
Complexation
Discrete Fourier transforms
Glycine
Amino acids

Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells

Preat, J., Hagfeldt, A. & Perpète, E. A., Nov 2011, In : Energy and Environmental Science. 4, 11, p. 4537-4549 13 p.

Research output: Contribution to journalArticle

Electron injection
dye
Solar cells
Coloring Agents
Dyes

Key building block of photoresponsive biomimetic systems

Revilla-Lopez, G., Laurent, A., Perpete, E., Michaux, C. & Carlos, A., 2011, In : Journal of physical chemistry B.

Research output: Contribution to journalArticle

Photochromic properties of a dithienylethene-indolinooxazolidine switch: A theoretical investigation

Jacquemine, D., Perpete, E., Maurel, F. & Perrier, A., 2011, In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

Specific interactions in complexes formed by DNA and conducting polymer building blocks: Guanine and 3,4-(ethylenedioxy)thiophene

Preat, J., Teixeira-Dias, B., Michaux, C., Perpète, E. A. & Alemán, C., 24 Nov 2011, In : Journal of physical chemistry A. 115, 46, p. 13642-13648 7 p.

Research output: Contribution to journalArticle

Thiophenes
guanines
Guanine
Conducting polymers
conducting polymers
Piracetam
Crystallography
Quantum theory
Mechanics
Polymorphism
2010

Ab initio investigation of the electronic properties of coupled dithienylethenes

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In : Journal of Physical Chemistry Letters.

Research output: Contribution to journalArticle

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

Jacquemin, D., Perpete, E., Scalmani, G., Ciofini, I., Peltier, P. & Adamo, C., 2010, In : Chemical physics.

Research output: Contribution to journalArticle

Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study

Jacquemin, D., Preat, J., Perpète, E. A. & Adamo, C., Oct 2010, In : International Journal of Quantum Chemistry. 110, 12, p. 2121-2129 9 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Absorption spectra
Coloring Agents
dyes
absorption spectra

Assessment of functionals for TD-DFT calculations of singlet-triplet transitions

Jacquemin, D., Perpete, E., Ciofini, I. & Adamo, C., 2010, In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

Pulse code modulation
Density functional theory
Coloring Agents
dyes
density functional theory

Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach

Preat, J., Jacquemin, D. & Perpète, E. A., 15 Jul 2010, In : Environmental science & technology . 44, 14, p. 5666-5671 6 p.

Research output: Contribution to journalArticle

dye
Solar cells
Coloring Agents
Electrolytes
Molecular dynamics

Doubly closing or not? Theoretical analysis for coupled photochromes

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In : Journal of Physical Chemistry C.

Research output: Contribution to journalArticle

Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes

Fayet, G., Jacquemin, D., Wathelet, V., Perpete, E., Rotureau, P., Ciofini, I. & Adamo, C., 2010, In : Journal of Molecular Graphics and Modelling.

Research output: Contribution to journalArticle

Hybrid dithienylethene-naphthopyran multi-addressable photochromes: An ab initio analysis

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In : Physical Chemistry Chemical Physics.

Research output: Contribution to journalArticle

On the performances of the M06 family of density functionals for electronic excitation energies

Jacquemin, D., Perpete, E., Ciofini, I., Adamo, C., Zhao, X. & Truhlar, D. G., 2010, In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

Photochromic molecular wires: Insights from theory

Jacquemin, D., Michaux, C., Perpète, E. A., Maurel, F. & Perrier, A., 22 Mar 2010, In : Chemical Physics Letters. 488, 4-6, p. 193-197 5 p.

Research output: Contribution to journalArticle

computer aided manufacturing
Computer aided manufacturing
Electronic properties
Absorption spectra
Spectroscopy

Simulation of the properties of a photochromic triad

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In : Journal of Physical Chemistry Letters.

Research output: Contribution to journalArticle

Substitution effects on the optical spectra of diarylethene photochroms: Ab initio insights

Laurent, A., Assfeld, X., Jacquemin, D., André, J-M. & Perpete, E., 2010, In : Molecular Simulation.

Research output: Contribution to journalArticle