{"product_id":"early-events-in-the-folding-nasa-technical-reports-server-ntrs-9781289291303","title":"Early Events in the Folding of an Amphipathic Peptide A Multi- Nanosecond Molecular Dynamics Study","description":"Folding of the capped LQQLLQQLLQL peptide is investigated at the water-hexane interface by molecular dynamics simulations over 161.5 nanoseconds. Initially placed in the aqueous phase as a beta-strand, the peptide rapidly adsorbs to the interface, where it adopts an amphipathic conformation. The marginal presence of non-amphipathic structures throughout the complete trajectory indicate- that the corresponding conformations are strongly disfavored at the interface. It is further suggestive that folding in an interfacial environment proceeds through a pathway of successive amphipathic intermediates. The energetic and entropic penalties involved in the conformational changes along this pathway markedly increase the folding time-scales of LQQLLQQLLQL, explaining why the alpha-helix, the hypothesized lowest free energy structure for a sequence with a hydrophobic periodicity of 3.6, has not been reached yet. The formation of a type I beta-turn at the end of the simulation confirms the importance of such motifs as initiation sites allowing the peptide to coalesce towards a secondary structure.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eAuthor:\u003c\/b\u003e Nasa Technical Reports Server (Ntrs)\u003cbr\u003e\u003cb\u003eISBN-10:\u003c\/b\u003e 1289291306\u003cbr\u003e\u003cb\u003eISBN-13:\u003c\/b\u003e 9781289291303\u003cbr\u003e\u003cb\u003ePublisher:\u003c\/b\u003e Bibliogov\u003cbr\u003e\u003cb\u003eLanguage:\u003c\/b\u003e English\u003cbr\u003e\u003cb\u003ePublished:\u003c\/b\u003e 08\/07\/2013\u003cbr\u003e\u003cb\u003ePages:\u003c\/b\u003e 52\u003cbr\u003e\u003cb\u003eFormat:\u003c\/b\u003e Paperback\u003cbr\u003e\u003cb\u003eWeight:\u003c\/b\u003e 0.24lbs\u003cbr\u003e\u003cb\u003eSize:\u003c\/b\u003e 9.69h x 7.44w x 0.11d","brand":"Nasa Technical Reports Server (Ntrs)","offers":[{"title":"Paperback","offer_id":47611437187327,"sku":"9781289291303","price":16.75,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0662\/2982\/9887\/files\/img_1c017b09-402a-44da-be03-836c3965bd02.jpg?v=1764513868","url":"https:\/\/www.whiterainbookhouse.com\/products\/early-events-in-the-folding-nasa-technical-reports-server-ntrs-9781289291303","provider":"WR Book House","version":"1.0","type":"link"}