Publications
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2013. Coarse-grain modelling of protein-protein interactions. Curr. Opin. Struct. Biol.. 23:878–886.
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2009. Charge Recombination Kinetics and Protein Dynamics in Wild Type and Carotenoid-less Bacterial Reaction Centers: Studies in Trehalose Glasses. J. Phys. Chem. B. 113:10389–1398.
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2021. Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry. The Journal of Chemical Physics. 154:204101.
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2022. Building Biological Relevance Into Integrative Modelling of Macromolecular Assemblies. Frontiers in Molecular Biosciences. 9:826136.
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2018. Breaking down cellulose fibrils with a mid-infrared laser. Cellulose. 25:5553–5568.
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2013. Biomolecular hydration dynamics: a jump model perspective. Chem. Soc. Rev.. 42:5672–5683.
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1989. Binding of oxygen and carbon monoxide to the hemocyanin from the spiny lobster. J. Mol. Biol.. 207:829–832.
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2020. Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy. Phys. Chem. Chem. Phys.. 22:24014-24027.
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2012. Bientôt dans votre amphithéâtre, la chimie fera son cinéma. De la bonne utilisation des ressources informatiques pour l’enseignement : visualisation moléculaire, illustration de processus chimiques et de modèles physiques. Actualité Chimique. 363
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2022. Between Two Walls: Modeling the Adsorption Behavior of β-Glucosidase A on Bare and SAM-Functionalized Gold Surfaces.. Langmuir. 38(4):1313-1323.
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2008. The beta-strand-loop-beta-strand conformation is marginally populated in beta(2)-microglobulin (20-41) peptide in solution as revealed by replica exchange molecular dynamics simulations. Biophys. J.. 95:510–517.
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2005. The beta alpha beta alpha beta alpha elementary Supersecondary structure of the Rossmann fold from porcine lactate dehydrogenase exhibits characteristics of a molten globule. Proteins: Struct., Funct., Bioinf.. 60:740–745.
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2023. Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology. J Chem Inf Model.
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2011. Binding modes of noncompetitive GABA-channel blockers revisited using engineered affinity-labeling reactions combined with new docking studies. J. Agric. Food Chem.. 59:2803–2807.
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1991. Base-pairing shift in the major groove of (CA)n tracts by B-DNA crystal structures. Nature. 354:167–170.
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2016. Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study. The Journal of Physical Chemistry B. 120:7371–7379.
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2012. ATTRACT and PTOOLS: Open source programs for protein-protein docking. Methods Mol. Biol.. 819:221–232.
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2017. ATP hydrolysis provides functions that promote rejection of pairings between different copies of long repeated sequences. Nucleic Acids Res. 45:8448-8462.
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2010. An atomistic model for simulations of the general anesthetic isoflurane. J. Phys. Chem. B. 114:604–612.
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2014. Atomic force microscopy study of DNA flexibility on short length scales: Smooth bending versus kinking. Nucleic. Acids. Res.. 42:14006–14012.
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2014. Atomic and Dynamic Insights into the Beneficial Effect of the 1,4-Naphthoquinon-2-yl-L-tryptophan Inhibitor on Alzheimer's A beta 1-42 Dimer in Terms of Aggregation and Toxicity. Acs Chem. Neurosci.. 5:148–159.
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2011. Assessing the Quality of the OPEP Coarse-Grained Force Field. J. Chem. Theory Comput.. 7:1928–1934.
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2014. Assessing the effect of dynamics on the closed-loop protein-folding hypothesis. Journal of the Royal Society Interface. 11:20130935.
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2006. ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes. Proteins: Struct., Funct., Bioinf.. 63:967–975.
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2015. Are coarse-grained models apt to detect protein thermal stability? The case of \OPEP\ force field J. Non-cryst. Solids. 407:494–501.