@article { ISI:000303003300023,
	title = {Adsorption mechanism and collapse propensities of the full-length, monomeric A beta(1-42) on the surface of a single-walled carbon nanotube: a molecular dynamics simulation study},
	journal = {Biophysical Journal},
	volume = {102},
	number = {8},
	year = {2012},
	month = {APR},
	pages = {1889-1896},
	publisher = {CELL PRESS},
	address = {600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA},
	abstract = {<p>Though nanomaterials such as carbon nanotubes have gained recent attention in biology and medicine, there are few studies at the single-molecule level that explore their interactions with disease-causing proteins. Using atomistic molecular-dynamics simulations, we have investigated the interactions of the monomeric A beta(1-42) peptide with a single-walled carbon nanotube of small diameter. Starting with peptide-nanotube complexes that delineate the interactions of different segments of the peptide, we find rapid convergence in the peptide{\textquoteright}s adsorption behavior on the nanotube surface, manifested in its arrested movement, the convergence of peptide-nanotube contact areas and approach distances, and in increased peptide wrapping around the nanotube. In systems where the N-terminal domain is initially distal from nanotube, the adsorption phenomena are initiated by interactions arising from the central hydrophobic core, and precipitated by those arising from the N-terminal residues. Our simulations and free energy calculations together demonstrate that the presence of the nanotube increases the energetic favorability of the open state. We note that the observation of peptide localization could be leveraged for site-specific drug delivery, while the decreased propensity of collapse appears promising for altering kinetics of the peptide{\textquoteright}s self-assembly.</p>},
	issn = {0006-3495},
	doi = {10.1016/j.bpj.2012.03.036},
	author = {Jana, Asis K. and Sengupta, Neelanjana}
}
@article { ISI:000321561205175,
	title = {Adsorption of the full length amyloid beta peptide on the carbon nanotube surface and the thermodynamic implications for fibrillogenesis},
	journal = {Biophysical Journal},
	volume = {102},
	number = {3, 1},
	year = {2012},
	note = {56th Annual Meeting of the Biophysical-Society, San Diego, CA, FEB 25-29, 2012},
	month = {JAN},
	pages = {732A-733A},
	publisher = {Biophys Soc},
	address = {600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA},
	issn = {0006-3495},
	author = {Sengupta, Neelanjana and Jana, Asis K.}
}
@article { ISI:000337000403805,
	title = {Atomistic simulations lend mechanistic insights into plausible ways of perturbing the nucleation thermodynamics of the full-length a beta peptide},
	journal = {Biophysical Journal},
	volume = {106},
	number = {2, 1},
	year = {2014},
	note = {58th Annual Meeting of the Biophysical-Society, San Francisco, CA, FEB 15-19, 2014},
	month = {JAN},
	pages = {683A},
	publisher = {Biophys Soc},
	type = {Meeting Abstract},
	address = {600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA},
	issn = {0006-3495},
	author = {Jana, Asis K. and Sengupta, Neelanjana}
}
