Publications

Export 809 results:
Author Title [ Type(Asc)] Year
Journal Article
Baaden M, Marrink S.J.  2013.  Coarse-grain modelling of protein-protein interactions. Curr. Opin. Struct. Biol.. 23:878–886.
Francia F., Malferrari M., Sacquin-Mora S, Venturoli G..  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.
Duboué-Dijon E, Hénin J.  2021.  Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry. The Journal of Chemical Physics. 154:204101.
Molza A-E, Westermaier Y, Moutte M, Ducrot P, Danilowicz C, Godoy-Carter V, Prentiss M, Robert CH, Baaden M, Prévost C.  2022.  Building Biological Relevance Into Integrative Modelling of Macromolecular Assemblies. Frontiers in Molecular Biosciences. 9:826136.
Domin D, Man VHoang, Van-Oanh N-T, Wang J, Kawasaki T, Derreumaux P, Nguyen PHoang.  2018.  Breaking down cellulose fibrils with a mid-infrared laser. Cellulose. 25:5553–5568.
Fogarty AC, Duboué-Dijon E, Sterpone F, Hynes JT, Laage D.  2013.  Biomolecular hydration dynamics: a jump model perspective. Chem. Soc. Rev.. 42:5672–5683.
Connelly PR, Johnson CR, Robert CH, Bak HJ, Gill SJ.  1989.  Binding of oxygen and carbon monoxide to the hemocyanin from the spiny lobster. J. Mol. Biol.. 207:829–832.
de Oliveira DMendes, Zukowski SR, Palivec V, Hénin J, Martinez-Seara H, Ben-Amotz D, Jungwirth P, Duboué-Dijon E.  2020.  Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy. Phys. Chem. Chem. Phys.. 22:24014-24027.
Chavent M, Baaden M, Hénon E., Antonczak S..  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
Bourassin N, Barbault F, Baaden M, Sacquin-Mora S.  2022.  Between Two Walls: Modeling the Adsorption Behavior of β-Glucosidase A on Bare and SAM-Functionalized Gold Surfaces.. Langmuir. 38(4):1313-1323.
Liang C, Derreumaux P, Mousseau N, Wei G.  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.
Coincon M, Heitz A, Chiche L, Derreumaux P.  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.
Graille M, Sacquin-Mora S, Taly A.  2023.  Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology. J Chem Inf Model.
Charon S., Taly A, Rodrigo J., Perret P., Goeldner M..  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.
Timsit Y, Vilbois E., Moras D..  1991.  Base-pairing shift in the major groove of (CA)n tracts by B-DNA crystal structures. Nature. 354:167–170.
Nguyen HLinh, Thu TThi Minh, Truong PMinh, Lan PDang, Man VHoang, Nguyen PHoang, Tu LAnh, Chen Y-C, Li MSuan.  2016.  Aβ41 Aggregates More Like Aβ40 than Like Aβ42: In Silico and in Vitro Study. The Journal of Physical Chemistry B. 120:7371–7379.
Schneider S., Saladin A, Fiorucci S., Prévost C, Zacharias M.  2012.  ATTRACT and PTOOLS: Open source programs for protein-protein docking. Methods Mol. Biol.. 819:221–232.
Danilowicz C, Hermans L, Coljee V, Prévost C, Prentiss M.  2017.  ATP hydrolysis provides functions that promote rejection of pairings between different copies of long repeated sequences. Nucleic Acids Res. 45:8448-8462.
Hénin J, Brannigan G, Dailey WP, Eckenhoff RG, Klein ML.  2010.  An atomistic model for simulations of the general anesthetic isoflurane. J. Phys. Chem. B. 114:604–612.
Mazur AK, Maaloum M.  2014.  Atomic force microscopy study of DNA flexibility on short length scales: Smooth bending versus kinking. Nucleic. Acids. Res.. 42:14006–14012.
Zhang T, Xu W, Mu Y, Derreumaux P.  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.
Barducci A, Bonomi M, Derreumaux P.  2011.  Assessing the Quality of the OPEP Coarse-Grained Force Field. J. Chem. Theory Comput.. 7:1928–1934.
Chintapalli SV, Illingworth CJR, Upton GJG, Sacquin-Mora S, Reeves PJ, Mohammedali HS, Reynolds CA.  2014.  Assessing the effect of dynamics on the closed-loop protein-folding hypothesis. Journal of the Royal Society Interface. 11:20130935.
Yun MR, Lavery R, Mousseau N, Zakrzewska K, Derreumaux P.  2006.  ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes. Proteins: Struct., Funct., Bioinf.. 63:967–975.
Kalimeri M, Derreumaux P, Sterpone F.  2015.  Are coarse-grained models apt to detect protein thermal stability? The case of \OPEP\ force field J. Non-cryst. Solids. 407:494–501.

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