• Deciphering the free-energy landscape of GST enzymes induced by ligand binding. M1 internship of Nicolas Petiot (2022).

• Nano-SEquenceur de Protéines assisté par Intelligence Artificielle (SEPIA). PhD thesis of Andreina Urquiola Hernandez (started Oct. 1st, 2021).

https://www.theses.fr/s302012

• Nanopore Sensing of Single Biomolecule Assisted by Machine Learning. M2 internship of Andreina Urquiola Hernandez (2021).
• Design and computer simulations of 2D MeX2 (Me = transition metal) nanopores for DNA and protein detection and analysis. PhD thesis of Maria Daniela Barrios Pérez (defended Jan. 7th, 2020).

https://www.theses.fr/2020UBFCK003

• Identifying patterns in Time series Data from Nanopore sensing of single-biomolecules experiments. M1 internship of Aniket Rath (2019).
• Simulation des spectres infrarouge basses fréquences (<300 GHz) à haute résolution de la conalbumine. Rôle de l’anharmonicité et comparaison avec les données expérimentales. M1+M2 internships of Mohamed Ahmed Khaireh (2017-2018).
• Translocation of biomolecules through solid-state nanopores. M2 internship of Daniela Barrios Pérez (2016).

• The SFNano C’Nano joint meeting (Dijon France, Dec. 10-12 2019): Identifying Patterns in Time Series Data: Application to Biological Peptide Translocation through single-layer MoS2 Nanopores.
• International Conference on Advanced Nanotechnology and Nanomaterials (Dubaï UAE, Nov. 20-21): Identifying Patterns in Time Series Data: Application to Biological Peptide Translocation through single-layer MoS₂ Nanopores.

2022:

• Applied Science: Free-Energy Landscape Analysis of Protein-Ligand Binding: The Case of Human Glutathione Transferase A1
• Frontiers in Molecular Biosciences: Wild-Type α-Synuclein and Variants Occur in Different Disordered Dimers and Pre-Fibrillar Conformations in Early Stage of Aggregation.
• Single Molecule Sensing Beyond Fluorescence (Springer): Challenges in Protein Sequencing Using 2-D MoS2 Nanopores

2021:

• Frontiers in Molecular Biosciences: Missense Mutations Modify the Conformational Ensemble of the α-Synuclein Monomer Which Exhibits a Two-Phase Characteristic

2020:

• Nanoscale: Nanopore Sensing of Single-Biomolecule: A New Procedure to Identify Protein Sequence Motifs from Molecular Dynamics.
• The Journal of Physical Chemistry B: Curvature and torsion of protein main chain as local order parameters of protein unfolding

2019:

• The Journal of Physical Chemistry B: Molecular Dynamics Investigation of Polylysine Peptide Translocation through MoS₂ Nanopores.
• Applied Physics Letter: Improved model of ionic transport in 2-D MoS₂ membranes with sub-5 nm pores.
• Chemistry–A European Journal: On‐Surface Synthesis and Characterization of Acene‐Based Nanoribbons Incorporating Four‐Membered Rings.
• Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes (Springer): Raman and Infrared Spectra of Acoustical, Functional Modes of Proteins from All-Atom and Coarse-Grained Normal Mode Analysis.

2018:

• Insect Biochemistry and Molecular Biology: Characterization of a Drosophila glutathione transferase involved in isothiocyanate detoxification.
• Nano Letters: Angstrom-Size Defect Creation and Ionic Transport through Pores in Single-Layer MoS₂.

2017:

• WSEAS Trans. Circuits Syst: Computational investigation of the ionic conductance through molybdenum disulfide (MoS2) nanopores.
• Journal of the American Chemical Society: On-Surface Cyclization of ortho-Dihalotetracenes to Four- and Six-Membered Rings.
• Journal of Materials Chemistry C: Charge transport in highly ordered organic nanofibrils: lessons from modelling.
• Chemical Science: Photochromic Torsional Switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension.

2016:

• Journal of Physical Chemistry Letters: Theoretical Insights into Sub-Terahertz Acoustic Vibrations of Proteins Measured in Single-Molecule Experiments.
• Journal of Computational Chemistry: Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry.
• Carbon: Structural, energetic, and electronic properties of gyroidal graphene nanostructures.
• ACS Omega: Fingerprints of conformational states of human Hsp70 at sub-THz frequencies.

2015:

• Journal of Physical Chemistry Letters: Exploiting dispersion-driven aggregators as a route to new one-dimensional organic nanowires.
• ACS Nano: On-surface synthesis of BN-substituted heteroaromatic networks.
• ACS Applied Materials & Interfaces: Temperature-dependent and bistable current–voltage measurements in zinc porphyrin molecular junctions.
• The Journal of Physical Chemistry C: Electrolyte Diffusion in Gyroidal Nanoporous Carbon.
• Scientific Reports: Intrinsic localized modes in proteins.
• ACS Nano: DNA translocation in nanometer thick silicon nanopores.

2014:

• Accounts of Chemical Research: Interfacial properties and design of functional energy materials.
• Physical Chemistry Chemical Physics: Tunable water desalination across graphene oxide framework membranes.

2013:

• PLOS Computational Biology: Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.
• Journal of Chemical Theory and Computation: Molecular dynamics simulations of graphene oxide frameworks.
• Journal of Biomolecular Structure and Dynamics: Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent.
• Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes (Springer): Low-Frequency, Functional, Modes of Proteins: All-Atom and Coarse-Grained Normal Mode Analysis.

2010:

• Journal of Chemical Theory and Computation: Human inducible Hsp70: structures, dynamics, and interdomain communication from all-atom molecular dynamics simulations.