Publications

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Journal Article
Salari R, Joseph T, Lohia R, Hénin J, Brannigan G.  2018.  A Streamlined, General Approach for Computing Ligand Binding Free Energies and Its Application to GPCR-Bound Cholesterol.. Journal of Chemical Theory and Computation. 14:6560–6573.
Floquet N, Hery-Huynh S, Dauchez M, Derreumaux P, Tamburro AM, Alix AJP.  2004.  Structural characterization of VGVAPG, an elastin-derived peptide. Biopolymers. 76:266–280.
Backus EHG, Nguyen PHoang, Botan V, Moretto A, Crisma M, Toniolo C, Zerbe O, Stock G, Hamm P.  2008.  Structural Flexibility of a Helical Peptide Regulates Vibrational Energy Transport Properties. J. Phys. Chem. B. 112:15487–15492.
Arluison V, Derreumaux P, Allemand F, Folichon M, Hajnsdorf E, Regnier P.  2002.  Structural modelling of the Sm-like protein Hfq from Escherichia coli. J. Mol. Biol.. 320:705–712.
Tran L, Basdevant N, Prévost C, Ha-Duong T.  2016.  Structure of ring-shaped Aβ42 oligomers determined by conformational selection. Sci. Rep.. 6:21429.
Peoc'h K, Levavasseur E, Delmont E, Laffont-Proust ADe Simone, Privat N, Chebaro Y, Bedoucha CChapuis Pi, Brandel J-P, Laquerriere A, Hauw J-LKemeny Jea et al..  2012.  Substitutions at residue 211 in the prion protein drive a switch between CJD and GSS syndrome, a new mechanism governing inherited neurodegenerative disorders. Hum. Mol. Genet.. 21:5417–5428.
Peoc'h K, Levavasseur E, Delmont E, Laffont-Proust ADe Simone, Privat N, Chebaro Y, Bedoucha CChapuis Pi, Brandel J-P, Laquerriere A, Hauw J-LKemeny Jea et al..  2012.  Substitutions at residue 211 in the prion protein drive a switch between CJD and GSS syndrome, a new mechanism governing inherited neurodegenerative disorders. Hum. Mol. Genet.. 21:5417–5428.
Ebrahimi M, Hénin J.  2022.  Symmetry-Adapted Restraints for Binding Free Energy Calculations.. J Chem Theory Comput.
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.
Hénin J, Shinoda W, Klein ML.  2008.  United-Atom Acyl Chains for CHARMM Phospholipids. J. Phys. Chem. B.. 112:7008–7015.
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.
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.
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.
Fiorin G, Klein ML, Hénin J.  2013.  Using collective variables to drive molecular dynamics simulations. Mol. Phys.. 111:3345–3362.
Krone M., Kozlikova B., Lindow N., Baaden M, Baum D., Parulek J., Hege H.-C., Viola I..  2016.  Visual Analysis of Biomolecular Cavities: State of the Art. Comput. Graphics Forum. 35:527–551.
Kozlikova B., Krone M., Falk M., Lindow N., Baaden M, Baum D., Viola I., Parulek J., Hege H.-C..  2016.  Visualization of Biomolecular Structures: State of the Art Revisited. Comput. Graphics Forum.
Kozlikova B., Krone M., Falk M., Lindow N., Baaden M, Baum D., Viola I., Parulek J., Hege H.-C..  2017.  Visualization of Biomolecular Structures: State of the Art Revisited: Visualization of Biomolecular Structures. Computer Graphics Forum. 36:178–204.
Bellissent-Funel M-C., Hassanali A., Havenith M., Henchman R., Pohl P., Sterpone F, van der Spoel D., Xu Y., Garcia A.E.  2016.  Water Determines the Structure and Dynamics of Proteins. Chem. Rev.. 116:7673–7697.
Bellissent-Funel M-C., Hassanali A., Havenith M., Henchman R., Pohl P., Sterpone F, van der Spoel D., Xu Y., Garcia A.E.  2016.  Water Determines the Structure and Dynamics of Proteins. Chem. Rev.. 116:7673–7697.
Bellissent-Funel M-C., Hassanali A., Havenith M., Henchman R., Pohl P., Sterpone F, van der Spoel D., Xu Y., Garcia A.E.  2016.  Water Determines the Structure and Dynamics of Proteins. Chem. Rev.. 116:7673–7697.
Zhang Y, Stirnemann G, Hynes JT, Laage D.  2020.  Water dynamics at electrified graphene interfaces: a jump model perspective. Phys Chem Chem Phys.
Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen bond dynamics in aqueous solutions of amphiphiles. J. Phys. Chem. B. 114:3052–3059.
Sterpone F, Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups. J. Phys. Chem. B. 114:2083–9.
Laage D, Stirnemann G, Hynes JT.  2012.  Water jump reorientation and ultrafast vibrational spectroscopy. J. Photochem. Photobiol. A. 234:75–82.
Laage D, Stirnemann G, Sterpone F, Hynes JT.  2012.  Water Jump Reorientation: From Theoretical Prediction to Experimental Observation. Acc. Chem. Res.. 45:53–62.

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