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Structure: Internal structure identifier : 1005061

Bayesian calibration of force fields for molecular simulations

Fabien Cailliez , Pascal Pernot , Francesco Rizzi , Reese Jones , Omar Knio , et al.
Uncertainty Quantification in Multiscale Materials Modeling, Elsevier, pp.169-227, 2020, ⟨10.1016/B978-0-08-102941-1.00006-7⟩
Book sections hal-02563598v1
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Physical, Modular and Articulated Interface for Interactive Molecular Manipulation

Bastien Vincke , Mohamed Anis Ghaoui , Nicolas Ferey , Xavier Martinez
Sensors, 2020, 20 (18), pp.5415. ⟨10.3390/s20185415⟩
Journal articles hal-03030681v1
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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⟩
Journal articles hal-03382660v1
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A Computational Study of a Recreated G Protein-GEF Reaction Intermediate Competent for Nucleotide Exchange: Fate of the Mg Ion

Mériam Ben Hamida-Rebaï , Charles Robert
PLoS ONE, 2010, 5 (2), pp.e9142. ⟨10.1371/journal.pone.0009142⟩
Journal articles hal-02988890v1

Heme orientation modulates histidine dissociation and ligand binding kinetics in the hexacoordinated human neuroglobin.

Anthony Bocahut , Valérie Derrien , Sophie Bernad , Pierre Sebban , Sophie Sacquin-Mora , et al.
Journal of Biological Inorganic Chemistry, 2013, 18 (1), pp.111-22. ⟨10.1007/s00775-012-0956-2⟩
Journal articles hal-00783539v1
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A consistent picture of phosphate-divalent cation binding from models with implicit and explicit electronic polarization

Julie Puyo-Fourtine , Marie Juillé , Jérôme Hénin , Carine Clavaguéra , Elise Duboué-Dijon
Journal of Physical Chemistry B, 2022, 126 (22), pp.4022-4034. ⟨10.1021/acs.jpcb.2c01158⟩
Journal articles hal-03677547v1

Collective-variable Monte Carlo simulation of DNA

Henry A Gabb , C. Prevost , G. Bertucat , Ch Robert , Richard Lavery
Journal of Computational Chemistry, 1997, 18, pp.2001-2011
Journal articles hal-00314819v1

The crystal structure of the 5′ functional domain of the transcription riboregulator 7SK

Denise Martinez-Zapien , Pierre Legrand , Alastair McEwen , Florence Proux , Tristan Cragnolini , et al.
Nucleic Acids Research, 2017, pp.gkw1351. ⟨10.1093/nar/gkw1351⟩
Journal articles hal-03714539v1
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Designing losses for data-free training of normalizing flows on Boltzmann distributions

Loris Felardos , Jérôme Hénin , Guillaume Charpiat
Preprints, Working Papers, ... hal-03936982v1
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Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity

Lydia Benkaidali , François André , Gautier Moroy , Bahoueddine Tangour , François Maurel , et al.
International Journal of Molecular Sciences, 2019, 20 (4), pp.987. ⟨10.3390/ijms20040987⟩
Journal articles hal-02169567v1
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State of the Art of Molecular Visualization in Immersive Virtual Environments

David Kuťák , Pere‐pau Vázquez , Tobias Isenberg , Michael Krone , Marc Baaden , et al.
Computer Graphics Forum, 2023, 42 (6), pp.e14738:1--e14738:29. ⟨10.1111/cgf.14738⟩
Journal articles hal-04006531v1
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Protein interaction energy landscapes are shaped by functional and also non-functional partners

Hugo Schweke , Marie-Hélène Mucchielli , Sophie Sacquin-Mora , Wanying Bei , Anne Lopes
Journal of Molecular Biology, 2020, 432 (4), pp.1183. ⟨10.1016/j.jmb.2019.12.047⟩
Journal articles hal-02445555v1
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Wielding the power of interactive molecular simulations

André Lanrezac , Nicolas Férey , Marc Baaden
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, 12 (4), pp.e1594. ⟨10.1002/WCMS.1594⟩
Journal articles hal-03447181v1
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Fast and Interactive Positioning of Proteins within Membranes

André Lanrezac , Benoist Laurent , Hubert Santuz , Nicolas Férey , Marc Baaden
Algorithms, 2022, 15 (11), pp.415. ⟨10.3390/a15110415⟩
Journal articles hal-03873725v1
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Aurélien de La Lande , Aurelio Alvarez-Ibarra , Karim Hasnaoui , Fabien Cailliez , Xiaojing Wu , et al.
Molecules, 2019, 24 (9), pp.1653. ⟨10.3390/molecules24091653⟩
Journal articles hal-02129887v1