Computational Biophysical Chemistry Group

Exploring Nature With Computer Simulations

April 20, 2017
by Danilo Roccatano
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Adsorption mechanism of an antimicrobial peptide on carbonaceous surfaces: A molecular dynamics study

 Danilo Roccatano, Edita Sarukhanyan, and Ronen Zangi The Journal of Chemical Physics 146, 074703 (2017); doi: http://dx.doi.org/10.1063/1.4975689     Cover Page Peptides are versatile molecules with applications spanning from biotechnology to nanomedicine. They exhibit a good capability to unbundle carbon nanotubes (CNT) by improving … Continue reading

August 20, 2016
by Danilo Roccatano
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Molecular Properties of Astaxanthin in Water/Ethanol Solutions from Computer Simulations

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 … Continue reading

April 5, 2016
by Danilo Roccatano
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Strings-to-Rings Transition and Anti-parallel Dipole Alignment in Two-Dimensional Methanols

Ronen Zangi and Danilo Roccatano Nano Lett. 2016, DOI: 10.1021/acs.nanolett.6b00460 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, … Continue reading