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MODELISATION MULTIECHELLE DE MONOOXYGENASES A CENTRES CUIVREUX NON COUPLES : de l'activation du dioxygène au transfert électronique à longue distance.

 Aurélien de la Lande
Chimie théorique et/ou physique. Université Pierre et Marie CURIE; Universitat Jaume I (Castellón de la Plana, Espagne), 2007. Français. ⟨NNT : ⟩
Thèse tel-04366791v1

Theoretical insights on the effect of environments on binding of CO to the Heme :Ferrous and Ferric systems

 Fatemeh Fateminasab , Mohammad Aarabi , Aurélien de la Lande , Reza Omidyan
Journal of Molecular Liquids, 2021, 344, pp.117961. ⟨10.1016/j.molliq.2021.117961⟩
Article dans une revue hal-03456020v1
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Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics

 Angela Parise , Aurelio Alvarez-Ibarra , Xiaojing Wu , Xiaodong Zhao , Julien Pilmé , et al.
Journal of Physical Chemistry Letters, 2018, 9 (4), pp.844-850. ⟨10.1021/acs.jpclett.7b03379⟩
Article dans une revue hal-03956855v1

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

 Xiaojing Wu , Carine Clavaguera , Louis Lagardère , Jean-Philip Piquemal , Aurélien de la Lande
Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2705-2720. ⟨10.1021/acs.jctc.7b01128⟩
Article dans une revue hal-02126731v1

Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions

 David Mendive-Tapia , Etienne Mangaud , Thiago Firmino , Aurélien de la Lande , Michèle Desouter-Lecomte , et al.
Journal of Physical Chemistry B, 2018, 122 (1), pp.126 - 136. ⟨10.1021/acs.jpcb.7b10412⟩
Article dans une revue hal-01702854v1
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First-Principles Simulations of Biological Molecules Subjected to Ionizing Radiation

 Karwan Ali Omar , Karim Hasnaoui , Aurélien de La Lande
Annual Review of Physical Chemistry, 2021, 72 (1), pp.445-465. ⟨10.1146/annurev-physchem-101419-013639⟩
Article dans une revue hal-03456039v1
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Reliability and performances of real-time time-dependent auxiliary density functional theory

 Rika Tandiana , Carine Clavaguéra , Karim Hasnaoui , Jesús Naín Pedroza-Montero , Aurélien de La Lande
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (9), ⟨10.1007/s00214-021-02819-9⟩
Article dans une revue hal-03449111v1

Modeling the interface of gold nanoparticles and water to rationalize the overproduction of hydroxyl radicals

 Rika Tandiana , Emilie Brun , Cécile Sicard-Roselli , Aurélien de la Lande , Nguyen-Thi Van-Oanh , et al.
Journée scientifique de la fédérartion de Chimie Physique de Paris Saclay (CPPS), 2019, Orsay, France. 2019
Poster de conférence hal-04058924v1

Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic

 Nicolas Le Poul , Benoit Colasson , Grégory Thiabaud , Dany Jeanne Dit Fouque , Claudio Iacobucci , et al.
Chemical Science, 2018, 9 (43), pp.8282-8290. ⟨10.1039/C8SC03124J⟩
Article dans une revue hal-01874257v1
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Following the Density evolution using Real Time Density Functional Theory and Density Based indexes: application to model push-pull molecules

 Feven Alemu Korsaye , Aurélien de la Lande , Ilaria Ciofini
Journal of Computational Chemistry, 2022, 43 (22), pp.1464-1473. ⟨10.1002/jcc.26932⟩
Article dans une revue hal-03855220v1

Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic

 Nicolas Le Poul , Benoit Colasson , Grégory Thiabaud , Dany Jeanne Dit Fouque , Claudio Iacobucci , et al.
Chemical Science, 2018, 9 (43), pp.8282-8290. ⟨10.1039/C8SC03124J⟩
Article dans une revue hal-03824727v1
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Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part

 Aurélien de La Lande
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), pp.77. ⟨10.1007/s00214-021-02778-1⟩
Article dans une revue hal-03456033v1

Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies

 Zheng Pei , Qi Ou , Yuezhi Mao , Junjie Yang , Aurélien de La Lande , et al.
Journal of Physical Chemistry Letters, 2021, 12 (11), pp.2712-2720. ⟨10.1021/acs.jpclett.1c00094⟩
Article dans une revue hal-03456042v1

A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations

 Pablo Antonio Martínez , Theresa Vock , Liliane Racha Kharchi , Jesus Nain Pedroza-Montero , Xiaojing Wu , et al.
Computer Physics Communications, 2024, 295, pp.108946. ⟨10.1016/j.cpc.2023.108946⟩
Article dans une revue hal-04498170v1
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On the role of charge transfer in many-body non-covalent interactions

 Jan Řezáč , Aurélien de la Lande
ChemPhysChem, 2023, ⟨10.1002/cphc.202300329⟩
Article dans une revue hal-04167242v1

Simulation moléculaire du transfert d’électron transmembranaire dans NOX5

 F. Cailliez , Xiaojing Wu , Jérôme Hénin , Laura Baciou , Marc Baaden , et al.
3ème réunion pleinière du GDR NADPH Oxydase et Stress oxydant, Nov 2022, Aussois (France), France
Communication dans un congrès hal-04426169v1

Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals

 Jean Deviers , Fabien Cailliez , Aurélien de la Lande , Daniel Kattnig
Journal of Chemical Physics, 2022, 156 (2), pp.025101. ⟨10.1063/5.0078115⟩
Article dans une revue hal-03852441v1

Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study

 Fatemeh Fateminasab , Aurélien de la Lande , Reza Omidyan
RSC Advances, 2022, 12 (8), pp.4703-4713. ⟨10.1039/D1RA08398H⟩
Article dans une revue hal-03866620v1

The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations

 Aurelio Alvarez-Ibarra , Angela Parise , Karim Hasnaoui , Aurélien de La Lande
Physical Chemistry Chemical Physics, 2020, 22 (15), pp.7747-7758. ⟨10.1039/D0CP00165A⟩
Article dans une revue hal-03574762v1
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The dramatic effect of N-methylimidazole on trans axial ligand binding to ferric heme: experiment and theory

 Mohammad Aarabi , Reza Omidyan , Satchin Soorkia , Gilles Grégoire , Michel Broquier , et al.
Physical Chemistry Chemical Physics, 2019, 21 (4), pp.1750 - 1760. ⟨10.1039/c8cp06210b⟩
Article dans une revue hal-03007987v1
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Retardation in electron dynamics simulations based on time-dependent density functional theory

 Xiaojing Wu , Aurelio Alvarez-Ibarra , Dennis Salahub , Aurélien de la Lande
The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2018, 72 (12), pp.206. ⟨10.1140/epjd/e2018-90219-3⟩
Article dans une revue hal-04167156v1
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Multicomponent density functional theory with density fitting

 Daniel Mejía-Rodríguez , Aurélien de la Lande
Journal of Chemical Physics, 2019, 150 (17), pp.174115. ⟨10.1063/1.5078596⟩
Article dans une revue hal-02358606v1

Simulating Electron Dynamics in Polarizable Environments

 Xiaojing Wu , Jean-Marie Teuler , Fabien Cailliez , Carine Clavaguéra , Dennis Salahub , et al.
Journal of Chemical Theory and Computation, 2017, 13 (9), pp.3985-4002. ⟨10.1021/acs.jctc.7b00251⟩
Article dans une revue hal-04032498v1
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Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

 Xiaojing Wu , Jérôme Hénin , Laura Baciou , Marc Baaden , Fabien Cailliez , et al.
Frontiers in Chemistry, 2021, 9, ⟨10.3389/fchem.2021.650651⟩
Article dans une revue hal-03382660v1

Chapter 4. Electron and Molecular Dynamics Simulations with Polarizable Embedding

 Aurélio Alvarez-Ibarra , Karwan Ali Omar , Karim Hasnaoui , Aurélien de La Lande
Dennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, Royal Society of Chemistry, pp.117-143, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-178-0. ⟨10.1039/9781839164668-00117⟩
Chapitre d'ouvrage hal-03456026v1
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Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome

 Jean Deviers , Fabien Cailliez , Bernardo Zúñiga Gutiérrez , Daniel Kattnig , Aurélien de la Lande
Physical Chemistry Chemical Physics, 2022, 24 (27), pp.16784-16798. ⟨10.1039/D1CP05804E⟩
Article dans une revue hal-03866613v1
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Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory

 M. Diop , M. El-Hayek , J. Attard , A. Muhieddine , V. Veremeienko , et al.
Journal of Chemical Physics, 2023, 159 (19), pp.194308. ⟨10.1063/5.0174351⟩
Article dans une revue hal-04299488v1
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Water binding to FeIII hemes studied in a cooled ion trap: characterization of a strong ‘weak’ ligand

 Mohammad Aarabi , Satchin Soorkia , Gilles Grégoire , Michel Broquier , Aurélien de La Lande , et al.
Physical Chemistry Chemical Physics, 2019, 21 (38), pp.21329 - 21340. ⟨10.1039/c9cp03608c⟩
Article dans une revue hal-03007999v1
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On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study

 Angela Parise , Giada Ciardullo , Mario Prejanò , Aurélien de La Lande , Tiziana Marino
Journal of Chemical Information and Modeling, 2022, 62 (20), pp.4916-4927. ⟨10.1021/acs.jcim.2c01002⟩
Article dans une revue hal-03873795v1
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Use of Gaussian Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory

 Rika Tandiana , Karwan Ali Omar , Eleonora Luppi , Fabien Cailliez , Nguyen-Thi Van-Oanh , et al.
Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7740-7752. ⟨10.1021/acs.jctc.3c00656⟩
Article dans une revue hal-04298900v1
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