Publications

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Sterpone F, Bertonati C, Briganti G, Melchionna S.  2010.  Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.
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, Rossky PJ.  2008.  Molecular modeling and simulation of conjugated polymer oligomers: ground and excited state chain dynamics of PPV in the gas phase. J. Phys. Chem. B. 112:4983–93.
Sterpone F, Melchionna S.  2011.  Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
Sterpone F, Briganti G, Pierleoni C.  2009.  Sphere versus cylinder: the effect of packing on the structure of nonionic C12E6 micelles. Langmuir. 25:8960–7.
Sterpone F, Derreumaux P, Melchionna S.  2018.  Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.
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, 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, 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.
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, 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, 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, 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.
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., L. de Carvalho P, Karplus M., Changeux J-P.  2006.  Implications of the quaternary twist allosteric model for the physiology and pathology of nicotinic acetylcholine receptors. Proc. Natl. Acad. Sci. U.s.a.. 103:16965–16970.
Taly A, Delarue M., Grutter T., Nilges M., Le Novere N., Corringer P.J, Changeux J-P.  2005.  Normal mode analysis suggests a quaternary twist model for the nicotinic receptor gating mechanism. Biophys. J.. 88:3954–3965.

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