Permanent staff
Dr. Aurélien de la Lande
Senior researcher, Directeur de recherche CNRS
Habilitation à Diriger les Recherches from Université Paris Sud in 2015.
– PhD in 2007 from Université Pierre et Marie Curie (Paris, France), and Universitat Jaime I (Castello de la Plana, Spain)
A detailed CV can be found below:
Dr. Fabien Cailliez (Assistant Professor).
I obtained a PhD in Molecular Modelling from Université Paris Diderot (now Paris-Cité) in 2006, working with Dr Richard Lavery on the mechanical properties of proteins. I then worked during 2 years as a post-doc with Pr Alain Fuchs and Dr Anne Boutin on water intrusion in hydrophobic zeolites using Monte Carlo simulations. I joined Université Paris-Sud (now Paris-Saclay) in 2008 as an Assistant Professor. Since then I have been a member of the theoretical chemistry group (TheoSim) of the Institut de Chimie Physique (previously LCP) where I first worked with Dr Pascal Pernot on the management of uncertainties in molecular simulations. From 2013, I have been actively working with Dr Aurélien de la Lande on the modelling of electron transfer in biomolecules, which is currently my main research topics.
PhD students and post-docs
Thomas Boukéké-Lesplulier (PhD student)
I am interested in the modelling of biomolecular and biocellular systems. During my PhD at the ICP, I will work on the damage caused by ionising irradiations on the nucleosome. My approach will aim at describing the whole phenomenon from the early energy deposition to the subsequent bond breaks and architectural modifications. The entire proteo-nucleic structure will be considered at each point of the simulations using QM/MM methods.
I realize my Phd with the co-supervision of Dr. N Gillet from ENS Lyon.
Baptiste Etcheverry (PhD student)
The topic of my PHD is the study of the superoxyde anions production by the transmembrane proteins NOX (NADPH Oxydase). I study the impact of the membrane composition on the electron transfer rate for all NOX proteins type by method of Molecular Dynamics.
With several simulations of the order of 500 ns, i use differents methods of analysis and calculation to better understand the behaviour of these proteins in a biological environment. We use the Marcus theory and more precisely the Linear Approximation to compute the free energy of electron transfer reaction between cofactors of the protein.
I work under the supervision of Dr. Cailliez, de La Lande and Dr. Baaden from the Laboratoire de Biochimie Theorique.
Julia Attard (PhD student)
My PhD research is called “Modelling and simulation of chlorophyll vibrational spectra in the ground and excited states”. The main objective is to study the charge transfer in the chlorophyll-a molecule in photosystem II. To do this end, we will analyse vibrational modes and electronic transitions using frequency and TD-DFT calculations using deMon2k software. In addition, our study will focus on neutral and negative system studies of a specific Rydberg state that plays a key role in this electronic transfer in the molecule.
Feven Alemu Korsaye (PhD student)
3rd year PhD student at Chimie ParisTech with Dr. Ciofini and Paris-Saclay University in Chemical Theory and Computation with Dr. de la Lande.
After a Bachelor degree in Chemistry (University of Roma Tor Vergata), and a master degree in Physical Chemistry (University of Florence), my current research focuses on the development of density-based descriptors to analyze attosecond electron dynamics simulations of Charge Transfer molecules using Real-Time Time-Dependent Auxiliary Density-Functional Theory.
Damien Tolu (PhD student, 3rd year)
My PhD project deals with ultra-short-time (attosecond-femtosecond) simulations of irradiation of molecules by massive ionizing particles. In many fields such as nuclear or medical, the products and mechanisms of degradation are followed by the scientific community. The simulations were carried out using the deMon2k code.
My PhD is prepared under the co-supervision of Dr. de la Lande and Dr. Guillaumont (CEA Marcoule)
Karwan Ali Omar (PhD student, 4th year)
During my PhD, I have stutied the physical stage of ionizing irradiation of biomolecular systems, a process taking place on a time scale ranging from attoseconds to a few femtoseconds.The physical stage covers energy deposition and charge migration, laying the foundations for all subsequent physico-chemical events.We use Real-Time Time-Dependent Auxiliary Density Functional Theory to study energy deposition and ultrafast electron responses of biomolecules exposed to ions and XUV pulses.
Past members
Jean Deviers obtained his PhD diploma in 2023 from the University of Exeter (supervision Dr. Daniel Kattnig) with co-supervision from ICP.
Magnetic field effects in the reoxidation of avian cryptochrome: a computational exploration
Angela Parise obtained her Phd in 2 with ICP and the University of Calabria. Now post doctoral fellow at SISSA, Italy.
Xiaojing Wu obtained her PhD in 2018. Now postdocral researcher at Ecole Normale Supérieure of Lyon, France.
Xiaojing Wu was awarded the Gaston Berthier prize by the French network of theoretical chemists.
Aurelio Alvarez-Ibarra, post-doctoral fellow, 2017-2019
Daniel Mejia Rodriguez, post-doctoral fellow in 2016
Thiago Firmino post-doctoral fellow in 2014-2015
Natacha Gillet obtained her PhD in 2015, in co-tutelle between ICP and Universidad Jaime I (D. V Moliner). She now holds a permanent CNRS position at the Ecole Normale Supérieure de Lyon.
Simulations Numériques de Transferts Interdépendants d’Electrons et de Protons dans les Protéines