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Bullerjahn JTómas, von Bülow S, Heidari M, Hénin J, Hummer G.  2023.  Unwrapping NPT Simulations to Calculate Diffusion Coefficients. Journal of Chemical Theory and Computation. 19:3406–3417.
Doutreligne S., Cragnolini T., Pasquali S., Derreumaux P, Baaden M.  2014.  UnityMol: Interactive scientific visualization for integrative biology. Large Data Analysis and Visualization (LDAV), 2014 IEEE 4th Symposium on. :109–110.
Doutreligne S., Gageat C., Cragnolini T., Taly A, Pasquali S., Derreumaux P, Baaden M.  2015.  UnityMol: interactive and ludic visual manipulation of coarse-grained RNA and other biomolecules. Virtual and Augmented Reality for Molecular Science (VARMS@IEEEVR), 2015 IEEE 1st International Workshop on. :1–6.
Hénin J, Shinoda W, Klein ML.  2008.  United-Atom Acyl Chains for CHARMM Phospholipids. J. Phys. Chem. B.. 112:7008–7015.
Nguyent P, Derreumaux P.  2014.  Understanding Amyloid Fibril Nucleation and A beta Oligomer/Drug Interactions from Computer Simulations. Acc. Chem. Res.. 47:603–611.
Timsit Y, Westhof E., Fuchs R.P., Moras D..  1989.  Unusual helical packing in crystals of DNA bearing a mutation hot spot. Nature. 341:459–462.
Costa D., Garrain P.A, Baaden M.  2013.  Understanding small biomolecule-biomaterial interactions: a review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces. J. Biomed. Mater. Res. A. 101:1210–1222.
Brunet YR, Hénin J, Celia H, Cascales E.  2014.  Type VI secretion and bacteriophage tail tubes share a common assembly pathway.. Embo Rep.. 15:315–21.
O'Donnell T, Robert CH, Cazals F.  2022.  Tripeptide loop closure: A detailed study of reconstructions based on Ramachandran distributions. Proteins: Structure, Function, and Bioinformatics. 90:858-868.
Cazals F., Mueller C., Robert C., Roth A..  2013.  Towards Morse theory for point cloud data.. Inria Tech Reports.
Sterpone F, Derreumaux P, Melchionna S.  2016.  Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
Mazur AK.  1990.  Toward a theory of quasi-steady-state enzymatic processes. Mol. Biol.. 24:202–208.
Sacquin-Mora S, Fuchs AH, Schoen M.  2004.  Torsion-induced phase transitions in fluids confined between chemically decorated substrates. J. Chem. Phys.. 121:9077–9086.
Mazur AK.  2012.  Torque transfer coefficient in DNA under torsional stress. Phys. Rev. E. 86:011914.
Corringer P.J, Baaden M, Bocquet N., Delarue M., Dufresne V., Nury H., Prevost M., Van Renterghem C..  2010.  Atomic structure and dynamics of pentameric ligand-gated ion channels: new insight from bacterial homologues. J. Physiol. (lond.). 588:565–572.
Mazur AK.  2003.  Titration \em in silico of reversible B$łeftrightarrow$A transitions in DNA. J. Am. Chem. Soc.. 125:7849–7859.
Leuba S.H, Yang G., Robert C., Samori B., van Holde K., Zlatanova J., Bustamante C..  1994.  Three-dimensional structure of extended chromatin fibers as revealed by tapping-mode scanning force microscopy. Proc. Natl. Acad. Sci. U.s.a.. 91:11621–11625.
Languin-Cattoën O, Melchionna S, Derreumaux P, Stirnemann G, Sterpone F.  2018.  Three Weaknesses for Three Perturbations: Comparing Protein Unfolding Under Shear, Force, and Thermal Stresses. J Phys Chem B. 122:11922-11930.
Tai K, Baaden M, Murdock S, Wu B, Ng MHong, Johnston S, Boardman R, Fangohr H, Cox K, Essex JW et al..  2007.  Three hydrolases and a transferase: Comparative analysis of active-site dynamics via the BioSimGrid database. Journal of Molecular Graphics \& Modelling. 25:896–902.
Sterpone F, Melchionna S.  2012.  Thermophilic proteins: insight and perspective from in silico experiments. Chem. Soc. Rev.. 41:1665–1676.
Lu Y, Derreumaux P, Guo Z, Mousseau N, Wei G.  2009.  Thermodynamics and dynamics of amyloid peptide oligomerization are sequence dependent. Proteins: Struct., Funct., Bioinf.. 75:954–963.
Katava M., Maccarini M., Villain G., Paciaroni A., Sztucki M., Ivanova O., Madern D., Sterpone F.  2016.  Thermal activation of ‘allosteric-like’ large-scale motions in a eukaryotic Lactate Dehydrogenase.. Sci. Reports. 7:41092.
Baaden M, Lavery R..  2007.  There's plenty of room in the middle: multi-scale modelling of biological systems. :173–195.
Derrar S.N, Sekkal-Rahal M., Guemra K., Derreumaux P.  2012.  Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics. Int. J. Quantum Chem.. 112:2735–2742.