Publications

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Sterpone F, Nguyen PHoang, Kalimeri M, Derreumaux P.  2013.  Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
Sterpone F, Ceccarelli M, Marchi M.  2001.  Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
Sterpone F, Briganti G, Pierleoni C.  2001.  Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
Sterpone F, Bedard-Hearn MJ, Rossky PJ.  2009.  Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. J. Phys. Chem. A. 113:3427–30.
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.
Sterpone F, Doutreligne S, Tran TThuy, Melchionna S, Baaden M, Nguyen PHoang, Derreumaux P.  2017.  Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
Stirnemann G, Duboué-Dijon E, Laage D.  2017.  Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects. J Phys Chem B.
Stirnemann G, Sterpone F, Laage D.  2011.  Dynamics of water in concentrated solutions of amphiphiles: Key roles of local structure and aggregation. J. Phys. Chem. B. 115:3254–3262.
Stirnemann G, Giganti D, Fernandez JM, Berne BJ.  2013.  Elasticity, structure, and relaxation of extended proteins under force.. Proc. Natl. Acad. Sci. U.s.a. 110:3847–52.
Stirnemann G, Castrillon SRomero-Var, Hynes JT, Rossky PJ, Debenedetti PG, Laage D.  2011.  Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength. Phys. Chem. Chem. Phys.. 13:19911.
Stirnemann G, Laage D.  2012.  Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics. J. Chem. Phys.. 137
Stirnemann G, Sterpone F.  2017.  Mechanics of Protein Adaptation to High Temperatures. J Phys Chem Lett. 8:5884-5890.
Stirnemann G, Wernersson E, Jungwirth P, Laage D.  2013.  Mechanisms of acceleration and retardation of water dynamics by ions. J. Am. Chem. Soc.. 135:11824–11831.
Stirnemann G, Kang S-gu, Zhou R, Berne BJ.  2014.  How force unfolding differs from chemical denaturation.. Proc. Natl. Acad. Sci. U.s.a. 111:3413–8.
Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen bond dynamics in aqueous solutions of amphiphiles. J. Phys. Chem. B. 114:3052–3059.
Stirnemann G, Laage D.  2010.  Direct evidence of angular jumps during water reorientation through two-dimensional infrared anisotropy. J. Phys. Chem. Lett.. 1:1511–1516.
Stirnemann G, Jungwirth P, Laage D.  2018.  Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters. Proc Natl Acad Sci U S A. 115:E4953-E4954.
Stirnemann G, Rossky PJ, Hynes JT, Laage D.  2010.  Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface.. Farad. Discuss.. 146:263–281.
Stirnemann G, Sterpone F.  2015.  Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent. J. Chem. Theo. Comput.. 11:5573–5577.
Stock G., Jain A., Riccardi L., Nguyen PHoang.  2011.  Exploring the energy landscape of small peptides and proteins by molecular dynamics simulations.
Sutherland GA, Grayson KJ, Adams NBP, Mermans DMJ, Jones AS, Robertson AJ, Auman DB, Brindley AA, Sterpone F, Tuffery P et al..  2018.  Probing the quality control mechanism of the twin-arginine translocase with folding variants of a -designed heme protein.. J Biol Chem. 293(18):6672-6681.
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Tabet J-C, Prévost C, Bouillot A, Bastard J, Manh DDo Khae, Tondeur Y.  1986.  Ion-Molecule reaction in the gas phase part VI Regioselective SN2 reaction from terpenoid diastereoisomeric diols using CI/NH 4+. Helv. Chim. Acta. 69:806–815.
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.
Taly A, Corringer P-J, Grutter T, De Carvalho LPrado, Karplus M, Changeux J-P.  2006.  Implications of the quaternary twist allosteric model for the physiology and pathology of nicotinic acetylcholine receptors. Proceedings of the National Academy of Sciences. 103:16965–16970.
Taly A.  2013.  Novel approaches to drug design for the treatment of schizophrenia. Expert Opin. Drug Discovery. 8:1285–1296.

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