Publications

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Sterpone F, Melchionna S.  2012.  Thermophilic proteins: insight and perspective from in silico experiments. Chem. Soc. Rev.. 41:1665–1676.
Sterpone F, Briganti G, Melchionna S, Pierleoni C.  2008.  Pressure-induced core packing and interfacial dehydration in nonionic C12E6 micelle in aqueous solution. Langmuir. 24:6067–71.
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, 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, Ceccarelli M, Marchi M.  2001.  Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
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.
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, 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, 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, Hynes JT, Laage D.  2010.  Water hydrogen bond dynamics in aqueous solutions of amphiphiles. J. Phys. Chem. B. 114:3052–3059.
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, 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.  2017.  Mechanics of Protein Adaptation to High Temperatures. J Phys Chem Lett. 8:5884-5890.
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, Nitti F, Baaden M, Pasquali S.  2019.  Molecular modelling as the spark for active learning approaches for interdisciplinary biology teaching. Interface focus. 9:20180065.
Taly A.  2013.  Novel approaches to drug design for the treatment of schizophrenia. Expert Opin. Drug Discovery. 8:1285–1296.

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