Publications
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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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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. Direct evidence of angular jumps during water reorientation through two-dimensional infrared anisotropy. J. Phys. Chem. Lett.. 1:1511–1516.
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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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2015. Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent. J. Chem. Theo. Comput.. 11:5573–5577.
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2017. Ab Initio Simulations of Water Dynamics in Aqueous TMAO Solutions: Temperature and Concentration Effects. J Phys Chem B.
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2011. Dynamics of water in concentrated solutions of amphiphiles: Key roles of local structure and aggregation. J. Phys. Chem. B. 115:3254–3262.
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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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2008. Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach. J Chem Theo Comp. 4:1428–1434.
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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.
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2008. Water-water hydrogen bond studied by QMC. J. Chem. Theory. Comput.. 4:1428–1432.
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2015. Protein Simulations in Fluids: Coupling the OPEP Coarse-Grained Force Field with Hydrodynamics. J. Chem. Theory Comput.. 11:1843–1853.
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2012. Thermophilic proteins: insight and perspective from in silico experiments. Chem. Soc. Rev.. 41:1665–1676.
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2008. Pressure-induced core packing and interfacial dehydration in nonionic C12E6 micelle in aqueous solution. Langmuir. 24:6067–71.
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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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2013. Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
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2001. Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
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2001. Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
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2010. Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups. J. Phys. Chem. B. 114:2083–9.
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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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2010. Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.