Publications
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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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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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2012. Thermophilic proteins: insight and perspective from in silico experiments. Chem. Soc. Rev.. 41:1665–1676.
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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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2017. Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
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2016. Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
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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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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.