Publications
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2017. Mechanics of Protein Adaptation to High Temperatures. J Phys Chem Lett. 8:5884-5890.
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2013. Mechanisms of acceleration and retardation of water dynamics by ions. J. Am. Chem. Soc.. 135:11824–11831.
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2014. How force unfolding differs from chemical denaturation.. Proc. Natl. Acad. Sci. U.s.a. 111:3413–8.
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2010. Water hydrogen bond dynamics in aqueous solutions of amphiphiles. J. Phys. Chem. B. 114:3052–3059.
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2010. Direct evidence of angular jumps during water reorientation through two-dimensional infrared anisotropy. J. Phys. Chem. Lett.. 1:1511–1516.
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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.
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2010. Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface.. Farad. Discuss.. 146:263–281.
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2017. Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
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2004. Temperature dehydration of C12E6 micelle. Langmuir. 20:4311–4314.
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2016. Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
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2006. Structure and dynamics of hydrogen bonds in the interface of a C12E6 spherical micelle in water solution: a MD study at various temperatures. J. Phys. Chem. B. 110:18254–61.
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2004. Molecular dynamics study of temperature dehydration of a C12E6 spherical micelle. Langmuir. 20:4311–4.
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2011. Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems. Zeitschrift Für Physikalische Chemie. 255:541–551.
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2014. The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systems. Chem. Soc. Rev.. 43:4871–4893.
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2012. Magnitude and molecular origin of water slowdown next to a protein. J. Am. Chem. Soc.. 134:4116–4119.
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2009. Key role of proximal water in regulating thermostable proteins. J. Phys. Chem. B. 113:131–7.
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2006. Molecular modeling and simulation of water near model micelles: diffusion, rotational relaxation and structure at the hydration interface. J. Phys. Chem. B. 110:11504–10.
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2012. Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations. The Journal of Physical Chemistry C. 116:19636–19643.
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2003. Linear response and electron transfer in complex biomolecules systems and Reaction Center Protein. J. Phys. Chem. B. 107:11208–11215.
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2010. Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.
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2009. Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. J. Phys. Chem. A. 113:3427–30.
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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.
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2009. Sphere versus cylinder: the effect of packing on the structure of nonionic C12E6 micelles. Langmuir. 25:8960–7.
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2011. Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
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2018. Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.