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Research Output

  • 8043 Citations
  • 44 h-Index
  • 179 Article
  • 1 Book
  • 1 Chapter
2020

Free-standing flexible and biomimetic hybrid membranes for ions and ATP transport

molina, B. G., LOPES RODRIGUES, M., Estrany, F., Michaux, C., Perpete, E., Armelin, E. & Aleman, C., 1 Mar 2020, In : Journal of Membrane Science . 601, 117931.

Research output: Contribution to journalArticle

2019

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

Lopes Rodrigues, M., Zanuy, D., Carlos, A., Michaux, C. & Perpète, E., 13 Oct 2019, In : Journal of Biomolecular Structure Dynamics. 37, 15, p. 3923-3935 13 p.

Research output: Contribution to journalArticle

Structural and functional characterization of Solanum tuberosum VDAC36

Lopes-Rodrigues, M., Matagne, A., Zanuy, D., Alemán, C., Perpète, E. A. & Michaux, C., 12 Dec 2019, In : Proteins: Structure, Function and Bioinformatics.

Research output: Contribution to journalArticle

2 Downloads (Pure)
2018

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., Mar 2018, In : Biophysical chemistry. 234, p. 6-15 10 p.

Research output: Contribution to journalArticle

Open Access
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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., 31 Aug 2018, In : ACS Omega. 3, 8, p. 9003-9019 17 p.

Research output: Contribution to journalArticle

Open Access
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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., 31 Jul 2018, In : ACS Omega. 3, 7, p. 7856-7867 12 p.

Research output: Contribution to journalArticle

Open Access
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2016

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

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

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

2014

(S)-1-(Pent-4′-enoyl)-4-(hydroxymethyl)-azetidin-2-one derivatives as inhibitors of human fatty acid amide hydrolase (hFAAH): Synthesis, biological evaluation and molecular modelling

Caruano, J., Feledziak, M., Labar, G., Michaux, C., Perpète, E. A., Muccioli, G. G., Robiette, R. & Marchand-Brynaert, J., 1 Oct 2014, In : Journal of enzyme inhibition and medicinal chemistry. 29, 5, p. 654-662 9 p.

Research output: Contribution to journalArticle

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

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

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

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

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

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

2012
4 Downloads (Pure)
6 Downloads (Pure)

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

2011

Absorption Spectra of Azobenzenes Simulated with Time-Dependent Density Functional Theory

Jacquemin, D., Preat, J., Perpete, E., Vercauteren, D. P., André, J-M., Ciofini, I. & Adamo, C., 2011, In : International Journal of Quantum Chemistry. 111, p. 4224-4240 17 p.

Research output: Contribution to journalArticle

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

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

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

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

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

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

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

A UV/VIS spectra investigation of pH-sensitive dyes using time-dependent density functional theory

Preat, J., Jacquemin, D. & Perpète, E. A., Oct 2010, In : International Journal of Quantum Chemistry. 110, 12, p. 2147-2154 8 p.

Research output: Contribution to journalArticle

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

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