{"id":40,"date":"2023-09-13T15:25:19","date_gmt":"2023-09-13T14:25:19","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?page_id=40"},"modified":"2025-03-24T09:47:39","modified_gmt":"2025-03-24T08:47:39","slug":"team","status":"publish","type":"page","link":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?page_id=40","title":{"rendered":"Team"},"content":{"rendered":"\n

Permanent staff<\/p>\n\n\n\n

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Dr. Aur\u00e9lien de la Lande <\/p>\n\n\n\n

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Senior researcher, Directeur de recherche CNRS<\/p>\n\n\n\n

Habilitation \u00e0 Diriger les Recherches from Universit\u00e9 Paris Sud in 2015.<\/p>\n\n\n\n

– PhD in 2007 from Universit\u00e9 Pierre et Marie Curie (Paris, France), and Universitat Jaime I (Castello de la Plana, Spain)<\/p>\n<\/div>\n\n\n\n

A detailed CV can be found below:<\/p>\n\n\n\n

CV_Nov2024_court_delalande<\/a>Download<\/a><\/div>\n<\/div><\/div>\n\n\n\n
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Dr. Fabien Cailliez (Assistant Professor). <\/p>\n\n\n\n

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I obtained a PhD in Molecular Modelling from Universit\u00e9 Paris Diderot (now Paris-Cit\u00e9) 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 Universit\u00e9 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 Aur\u00e9lien de la Lande on the modelling of electron transfer in biomolecules, which is currently my main research topics.<\/p>\n<\/div>

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PhD students and post-docs<\/h2>\n\n\n\n
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Naija Pison (PhD student)<\/p>\n\n\n\n

My research is titled\u00a0\u2018Molecular simulations of ionizing irradiation of plutonium extraction solutions.\u2019 It focuses on understanding the ultrafast processes occurring in organic plutonium solutions under alpha radiation exposure. Using\u00a0RT-TD-DFT simulations, I will study the energy deposition, electronic excitations, and ionization events triggered by ionizing radiation. The goal is to characterize the degradation mechanisms of extractant molecules and plutonium complexes, ultimately contributing to a better understanding of radiolysis effects in nuclear fuel recycling.
My work will involve coupling\u00a0RT-TDDFT\u00a0with\u00a0Ehrenfest Molecular Dynamics (MD)\u00a0to describe the real-time evolution of the electronic cloud and nuclear motion. I will use\u00a0demon code\u00a0to model radiolysis-driven chemical transformations
This will be conducted under the supervision of\u00a0Dr. Aur\u00e9lien de la Lande (ICP-Universit\u00e9 Paris-Saclay) and Dr. Dominique GUILLAUMONT (CEA-Marcoule).<\/strong><\/p>\n<\/div><\/div>\n\n\n\n

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Thomas Bouk\u00e9k\u00e9-Lesplulier (PhD student)<\/p>\n\n\n\n

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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. <\/p>\n\n\n\n

I realize my Phd with the co-supervision of Dr. N Gillet from ENS Lyon.<\/p>\n<\/div>\n<\/div>

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Baptiste Etcheverry (PhD student)<\/p>\n\n\n\n

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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. <\/p>\n\n\n\n

I work under the supervision of Dr. Cailliez, de La Lande and Dr. Baaden from the Laboratoire de Biochimie Theorique.<\/p>\n<\/div>\n<\/div>\n<\/div><\/div>\n\n\n\n

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Julia Attard (PhD student)<\/p>\n\n\n\n

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.<\/p>\n<\/div>\n<\/div>

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Past members<\/h2>\n\n\n\n
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Feven Alemu Korsaye (PhD student)<\/p>\n\n\n\n

3rd year PhD student at Chimie ParisTech with Dr. Ciofini and Paris-Saclay University in Chemical Theory and Computation with Dr. de la Lande.<\/p>\n\n\n\n

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Karwan Ali Omar obtained his PhD diploma in 2023. <\/p>\n\n\n\n

Numerical simulation of ultrafast response of biological molecules subjected to light fast ions and XUV pulse<\/a>s<\/p>\n<\/div><\/div>\n\n\n\n

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Karwan Ali Omar obtained his PhD diploma in 2023 under the co-supervision of Aur\u00e9lien de la Lande and Dominique Guillaumont (CEA, Marcoule)<\/p>\n\n\n\n

Simulations mol\u00e9culaires aux temps courts de l’irradiation ionisante de solutions d’extractant du plutonium<\/a><\/p>\n<\/div><\/div>\n\n\n\n

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Jean Deviers obtained his PhD diploma in 2023 from the University of Exeter (supervision Dr. Daniel Kattnig) with co-supervision from ICP. <\/p>\n\n\n\n

Magnetic field effects in the reoxidation of avian cryptochrome: a computational exploration<\/a><\/em><\/p>\n<\/div>\n<\/div><\/div>\n\n\n\n

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Angela Parise obtained her Phd in 2 with ICP and the University of Calabria. Now post doctoral fellow at SISSA, Italy<\/a>.<\/p>\n\n\n\n

Multiscale approaches to help claruify mechanisms of activation\/inhibition for important biological systems<\/a><\/em><\/p>\n<\/div>\n<\/div><\/div>\n\n\n\n

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Xiaojing Wu obtained her PhD in 2018. Now postdocral researcher at Ecole Normale Sup\u00e9rieure of Lyon<\/a>, France.<\/p>\n\n\n\n

<\/a><\/h5>\n\n\n\n
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Contribution to the Development of Advanced Approaches for Electron and Molecular Dynamics Simulations in Extended Biomolecules<\/a><\/em><\/p>\n\n\n\n

Xiaojing Wu was awarded the Gaston Berthier prize by the French network of theoretical chemists. <\/p>\n<\/div>\n<\/div><\/div>\n\n\n\n

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Aurelio Alvarez-Ibarra, post-doctoral fellow, 2017-2019<\/p>\n<\/div><\/div>\n\n\n\n

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Daniel Mejia Rodriguez, post-doctoral fellow in 2016<\/p>\n<\/div><\/div>\n\n\n\n

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Thiago Firmino post-doctoral fellow in 2014-2015<\/p>\n<\/div><\/div>\n\n\n\n

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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 Sup\u00e9rieure de Lyon.<\/a><\/p>\n\n\n\n

Simulations Num\u00e9riques de Transferts Interd\u00e9pendants d\u2019Electrons et de Protons dans les Prot\u00e9ines<\/a><\/p>\n<\/div><\/div>\n","protected":false},"excerpt":{"rendered":"

Permanent staff Dr. Fabien Cailliez (Assistant Professor). I obtained a PhD in Molecular Modelling from Universit\u00e9 Paris Diderot (now Paris-Cit\u00e9) 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 … Continue reading Team<\/span> →<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/pages\/40"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=40"}],"version-history":[{"count":53,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/pages\/40\/revisions"}],"predecessor-version":[{"id":517,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/pages\/40\/revisions\/517"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=40"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}