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Bayesian calibration of force fields for molecular simulations
Fabien Cailliez
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Pascal Pernot
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Francesco Rizzi
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Reese Jones
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Omar Knio
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et al.
Book sections
hal-02563598v1
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Physical, Modular and Articulated Interface for Interactive Molecular Manipulation
Bastien Vincke
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Mohamed Anis Ghaoui
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Nicolas Ferey
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Xavier Martinez
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
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Jérôme Hénin
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Laura Baciou
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Marc Baaden
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Fabien Cailliez
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et al.
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
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Charles Robert
Journal articles
hal-02988890v1
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Heme orientation modulates histidine dissociation and ligand binding kinetics in the hexacoordinated human neuroglobin.
Anthony Bocahut
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Valérie Derrien
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Sophie Bernad
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Pierre Sebban
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Sophie Sacquin-Mora
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et al.
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
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Marie Juillé
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Jérôme Hénin
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Carine Clavaguéra
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Elise Duboué-Dijon
Journal articles
hal-03677547v1
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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
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The crystal structure of the 5′ functional domain of the transcription riboregulator 7SK
Denise Martinez-Zapien
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Pierre Legrand
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Alastair McEwen
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Florence Proux
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Tristan Cragnolini
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et al.
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
2023
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
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François André
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Gautier Moroy
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Bahoueddine Tangour
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François Maurel
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et al.
Journal articles
hal-02169567v1
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State of the Art of Molecular Visualization in Immersive Virtual Environments
David Kuťák
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Pere‐pau Vázquez
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Tobias Isenberg
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Michael Krone
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Marc Baaden
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et al.
Journal articles
hal-04006531v1
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Protein interaction energy landscapes are shaped by functional and also non-functional partners
Hugo Schweke
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Marie-Hélène Mucchielli
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Sophie Sacquin-Mora
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Wanying Bei
,
Anne Lopes
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
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Benoist Laurent
,
Hubert Santuz
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Nicolas Férey
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Marc Baaden
Journal articles
hal-03873725v1
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
Aurélien de La Lande
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Aurelio Alvarez-Ibarra
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Karim Hasnaoui
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Fabien Cailliez
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Xiaojing Wu
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et al.
Journal articles
hal-02129887v1
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