Jérôme Hénin - Curriculum vitae

Julie Puyo-Fourtine, Marie Juillé, Jérôme Hénin, Carine Clavaguéra, Elise Duboué-Dijon. A consistent picture of phosphate-divalent cation binding from models with implicit and explicit electronic polarization. Journal of Physical Chemistry B, American Chemical Society, 2022, 126 (22), pp.4022-4034. ⟨10.1021/acs.jpcb.2c01158⟩. ⟨hal-03677547⟩

Jérôme Hénin, Laura Lopes, Giacomo Fiorin. Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD. Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (3), pp.1945-1956. ⟨10.1021/acs.jctc.1c01081⟩. ⟨hal-03689385⟩

Cecilia Chávez-García, Jérôme Hénin, Mikko Karttunen. Multiscale Computational Study of the Conformation of the Full-Length Intrinsically Disordered Protein MeCP2. Journal of Chemical Information and Modeling, American Chemical Society, 2022, 62 (4), pp.958-970. ⟨10.1021/acs.jcim.1c01354⟩. ⟨hal-03689392⟩

Mina Ebrahimi, Jérôme Hénin. Symmetry-Adapted Restraints for Binding Free Energy Calculations. Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (4), pp.2494-2502. ⟨10.1021/acs.jctc.1c01235⟩. ⟨hal-03667626⟩

Elise Duboué-Dijon, Jérôme Hénin. Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (20), pp.204101. ⟨10.1063/5.0046853⟩. ⟨hal-03234443⟩

Jérôme Hénin. Fast and Accurate Multidimensional Free Energy Integration. Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (11), pp.6789-6798. ⟨10.1021/acs.jctc.1c00593⟩. ⟨hal-03402188⟩

Xiaojing Wu, Jérôme Hénin, Laura Baciou, Marc Baaden, Fabien Cailliez, et al.. Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations. Frontiers in Chemistry, Frontiers Media, 2021, 9, ⟨10.3389/fchem.2021.650651⟩. ⟨hal-03382660⟩

Denilson Mendes de Oliveira, Samual R Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, et al.. Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, ⟨10.1039/D0CP02987D⟩. ⟨hal-02964203⟩

James Phillips, David J. Hardy, Julio Maia, John Stone, João Ribeiro, et al.. Scalable molecular dynamics on CPU and GPU architectures with NAMD. Journal of Chemical Physics, American Institute of Physics, 2020, 153 (4), pp.044130. ⟨10.1063/5.0014475⟩. ⟨hal-03032818⟩

Reza Salari, Thomas Joseph, Ruchi Lohia, Jérôme Hénin, Grace Brannigan. A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (12), pp.6560-6573. ⟨10.1021/acs.jctc.8b00447⟩. ⟨hal-02540263⟩

Dario de Vecchis, Laetitia Cavellini, Marc Baaden, Jérôme Hénin, Mickaël M. Cohen, et al.. A membrane-inserted structural model of the yeast mitofusin Fzo1. Scientific Reports, Nature Publishing Group, 2017, 7 (1), pp.10217. ⟨10.1038/s41598-017-10687-2⟩. ⟨hal-01581980⟩

Kellie A. Woll, Sruthi Murlidaran, Benika J. Pinch, Jérôme Hénin, Xiaoshi Wang, et al.. A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of gamma-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes.. Journal of Biological Chemistry, American Society for Biochemistry and Molecular Biology, 2016, 291, pp.20473--86. ⟨10.1074/jbc.M116.736975⟩. ⟨hal-01497996⟩

Adrien Lesage, Tony Lelièvre, Gabriel Stoltz, Jérôme Hénin. Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method. Journal of Physical Chemistry B, American Chemical Society, 2016, 121 (15), pp.3676-3685. ⟨10.1021/acs.jpcb.6b10055⟩. ⟨hal-01423958⟩

Mariama Jaiteh, Antoine Taly, Jérôme Hénin. Evolution of Pentameric Ligand-Gated Ion Channels: Pro-Loop Receptors.. PLoS ONE, Public Library of Science, 2016, 11, pp.e0151934. ⟨10.1371/journal.pone.0151934⟩. ⟨hal-01497980⟩

Jeffrey Comer, James C. Gumbart, Jérôme Hénin, Tony Lelièvre, Andrew Pohorille, et al.. The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask. Journal of Physical Chemistry B, American Chemical Society, 2015, 119 (3), pp.1129-1151. ⟨10.1021/jp506633n⟩. ⟨hal-01238593⟩

Obaidur Rahaman, Maria Kalimeri, Simone Melchionna, Jérôme Hénin, Fabio Sterpone. Role of Internal Water on Protein Thermal Stability: The Case of Homologous G Domains.. Journal of Physical Chemistry B, American Chemical Society, 2015, 119, pp.8939--49. ⟨10.1021/jp507571u⟩. ⟨hal-01498026⟩

Jérôme Hénin, Marina A. Kasimova, Antonios Kolocouris, Michael L. Klein, Syma Khalid, et al.. Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory.. J. Membr. Biol., 2015, 248, ⟨10.1007/s00232-015-9802-0⟩. ⟨hal-01498031⟩

Sarah Lee, Alan Tran, Matthew Allsopp, Joseph B. Lim, Jérôme Hénin, et al.. CHARMM36 united atom chain model for lipids and surfactants.. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (2), pp.547--556. ⟨10.1021/jp410344g⟩. ⟨hal-01498054⟩

yannick Brunet, Jérôme Hénin, Hervé Celia, E. Cascales. Type VI secretion and bacteriophage tail tubes share a common assembly pathway. EMBO Reports, EMBO Press, 2014, 15 (3), pp.315-321. ⟨10.1002/embr.201337936⟩. ⟨hal-03274782⟩

Jérôme Hénin, Reza Salari, Sruthi Murlidaran, Grace Brannigan. A predicted binding site for cholesterol on the GABAA receptor.. Biophysical Journal, Biophysical Society, 2014, 106 (9), pp.1938--1949. ⟨10.1016/j.bpj.2014.03.024⟩. ⟨hal-01498058⟩

Antoine Taly, Jérôme Hénin, Jean-Pierre Changeux, Marco Cecchini. Allosteric regulation of pentameric ligand-gated ion channels: An emerging mechanistic perspective. Channels, Taylor & Francis, 2014, 8 (4), pp.350-360. ⟨10.4161/chan.29444⟩. ⟨hal-01498037⟩

Maïwenn Beaugrand, Alexandre A. Arnold, Jérôme Hénin, Dror E. Warschawski, Philip T F. Williamson, et al.. Lipid concentration and molar ratio boundaries for the use of isotropic bicelles.. Langmuir, American Chemical Society, 2014, 30 (21), pp.6162-6170. ⟨10.1021/la5004353⟩. ⟨hal-01498056⟩

yannick R Brunet, Jérôme Hénin, Hervé H. Celia, E. Cascales. Type VI secretion and bacteriophage tail tubes share a common assembly pathway.. EMBO Reports, EMBO Press, 2014, 15 (3), pp.315--21. ⟨10.1002/embr.201337936⟩. ⟨hal-01458198⟩

Giacomo Fiorin, Michael L. Klein, Jérôme Hénin. Using collective variables to drive molecular dynamics simulations. Mol. Phys., 2013, 111 (22-23), pp.3345--3362. ⟨10.1080/00268976.2013.813594⟩. ⟨hal-01498073⟩

David N. Lebard, Jérôme Hénin, Roderic G. Eckenhoff, Michael L. Klein, Grace Brannigan. General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity. PLoS Computational Biology, Public Library of Science, 2012, 8 (5), pp.e1002532. ⟨10.1371/journal.pcbi.1002532⟩. ⟨hal-01498104⟩

Thomas Joseph, Jérôme Hénin. Molecular Mechanics Parameterization of Anesthetic Molecules. Chemical and Biochemical Approaches for the Study of Anesthetic Function, Part A, 602, Elsevier, pp.61-76, 2018, Methods in Enzymology, ⟨10.1016/bs.mie.2018.01.003⟩. ⟨hal-03692578⟩

Jérôme Hénin, Marc Baaden, Antoine Taly. Foundations of Biomolecular Simulations: A Critical Introduction to Homology Modeling, Molecular Dynamics Simulations, and Free Energy Calculations of Membrane Proteins. Membrane Proteins Production for Structural Analysis, Springer New York, pp.347--392, 2014. ⟨hal-01498051⟩

Jérôme Hénin, Tony Lelièvre, Michael R. Shirts, Omar Valsson, Lucie Delemotte. Enhanced sampling methods for molecular dynamics simulations. 2022. ⟨hal-03595710⟩

Jérôme Hénin. Simulations moléculaires d'événements rares dans les systèmes biologiques membranaires. Biologie moléculaire. Université Henri Poincaré - Nancy 1, 2006. Français. ⟨NNT : 2006NAN10007⟩. ⟨tel-01746639⟩