Tag: Journals
Molecular Properties of Astaxanthin in Water/Ethanol Solutions from Computer Simulations
Originally posted on Danilo Roccatano:
Khadga Jung Karki, Susruta Samanta, and Danilo Roccatano* J. Phys. Chem. B, August 2016 DOI: 10.1021/acs.jpcb.6b06055 Astaxanthin (AXT) is a reference model of xanthophyll carotenoids, which is used in medicine and food industry, and has potential applications in nanotechnology. Because of its importance, there is a great interest in understanding its molecular properties and…
Strings-to-Rings Transition and Anti-parallel Dipole Alignment in Two-Dimensional Methanols
Originally posted on Danilo Roccatano:
Ronen Zangi and Danilo Roccatano Nano Lett. 2016, DOI: 10.1021/acs.nanolett.6b00460 Abstract Structural order emerging in the liquid state necessitates a critical degree of anisotropy of the molecules. For example, liquid crystals and Langmuir monolayers require rod/disc-shaped and long chain amphiphilic molecules, respectively, to break the isotropic symmetry of liquids. In this…
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Takeshi Higuchi, Marco Pinna, Andrei V. Zvelindovsky, Hiroshi Jinnai, Hiroshi Yabu, “Multipod structures of lamellae-forming diblock copolymers in three-dimensional confinement spaces: Experimental observation and computer simulation”, J. Polym. Sci., Part B: Polym. Phys. 2016, DOI: 10.1002/polb.24072
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Mura M, Wang J, Zhou Y, Pinna M, Zvelindovsky AV, Dennison SR, Phoenix DA “The effect of amidation on the behaviour of antimicrobial peptides”, Eur Biophys J. 45 (2016) 195-207.
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Maria Serral, Marco Pinna, Andrei V. Zvelindovsky, and Josep Bonet Avalos “Cell Dynamics Simulations of Sphere-Forming Diblock Copolymers in Thin Films on Chemically Patterned Substrates”, Macromolecules, 49 (2016) 1079–1092.
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Vorselaars B., Stasiak P., Matsen M. W., “Field-theoretic simulation of block copolymers at experimentally-relevant molecular weights”, Macromolecules 48, 9071-9080 (2015) doi
Melting without heat?
Why do materials melt? Because they get hot – this normally means that the atoms that make up the material vibrate so energetically that they escape their confined environment and start to move around. This notion of atoms heating up and vibrating more and more gets confused at very short timescales. Using very short intense… Read More ›
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Zimmermann N., Vorselaars B., Quigley D., Peters B., “Nucleation of NaCl from aqueous solution: critical sizes, ion-attachment kinetics, and rates”, J. Am. Chem. Soc. 137 (2015) 13352-13361 pdf, doi, link
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Phoenix DA, Harris F, Mura M, Dennison SR “The increasing role of phosphatidyl ethanolamine as a lipid receptor in the action of host defence peptides”. Progress in Lipid Research 59 (2015) 26-37.
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Dennison SR, Mura M, Harris F, Morton LHG, Zvelindovsky A, Phoenix DA “The role of C-terminal amidation in the membrane interactions of the anionic antimicrobial peptide, maximin H5”, Biochim Biophys Acta 1848 (2015) 1111-1118.
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Prabhu S, Dennison SR, Mura M, Lea RW, Snap TJ, Harris F. “Cn-AMP2 from green coconut water is an anionic anticancer peptide” Journal of Peptide Science 20 (2014) 909-914.
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Wang J., Mura M., Zhou Y., Pinna M., Zvelindovsky A.V., Dennison S.R. Phoenix D.A. “The cooperative behaviour of antimicrobial peptides in model membranes”, Biochim Biophys Acta 1838 (2014) 2870-2881.
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Dennison S. R., Harris F., Mura M., Morton L. H., Zvelindovsky A., Phoenix D. A. “A Novel Form of Bacterials Resistance to the Action of Eukaryotic Host Defense Peptides, the Use of a Lipid Receptor.” Biochemistry 52 (2013) 6021–6029.
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Ly D. Q., Pinna M., Honda T., Kawakatsu T., Zvelindovsky A. V. M. “Kinetic pathways of sphere-to-cylinder transition in diblock copolymer melt under electric field”, J. Chem. Phys. 138 (2013) 074904 (9 pp).
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Dessí R., Pinna M., Zvelindovsky A. V. “Cell Dynamics Simulations of Cylinder-Forming Diblock Copolymers in Thin Films on Topographical and Chemically Patterned Substrates”, Macromolecules 46 (2013) 1923–1931.
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Mura M., Dennison S. R., Zvelindovsky A. V., Phoenix D. A. “Aurein 2.3 functionality is supported by oblique orientated alpha-helical formation”, Biochimica et biophysica acta 1828 (2013) 586-94.
Review
Pinna M., Zvelindovsky A. V. “Large scale simulation of block copolymers with Cell Dynamics”, Eur. Phys. J. B 85 (2012) 210, 18pp.
