Publications
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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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2009. Sphere versus cylinder: the effect of packing on the structure of nonionic C12E6 micelles. Langmuir. 25:8960–7.
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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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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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2010. Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.
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2001. Dynamics of hydration in hen egg white lysozyme. J. Mol. Biol.. 311:409–19.
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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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2011. Role of packing, hydration and fluctuation on Thermostability. Thermostable Proteins Structural Stability and Design.
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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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2008. Water-water hydrogen bond studied by QMC. J. Chem. Theory. Comput.. 4:1428–1432.
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2004. Temperature dehydration of C12E6 micelle. Langmuir. 20:4311–4314.
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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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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. Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. J. Phys. Chem. A. 113:3427–30.
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1991. A combined study of aggregation, membrane affinity and pore activity of natural and modified melittin. Biochim. Biophys. Acta. 1069:77–86.
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2012. Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics. J. R. Soc. Interface. 9:2845–2855.
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2016. Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. J. Chem. Theory Comput.. 12:6077–6097.
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2008. The complex folding pathways of protein A suggest a multiple-funnelled energy landscape. J. Chem. Phys.. 128:045101.
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2011. Impact of Thermostats on Folding and Aggregation Properties of Peptides Using the Optimized Potential for Efficient Structure Prediction Coarse-Grained Model. J. Chem. Theory Comput.. 7:1502–1510.
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2009. The HSP90 binding mode of a radicicol-like E-oxime determined by docking, binding free energy estimations, and NMR 15 N chemical shifts. Biophys. Chem.. 143:111–123.
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2022. Design – a new way to look at old molecules. Journal of Integrative Bioinformatics. 19:20220020.
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2008. Self-assembly of the beta 2-microglobulin NHVTLSQ peptide using a coarse-grained protein model reveals beta-barrel species. J. Phys. Chem. B. 112:4410–4418.