01558nas a2200157   4500008004100000022001400041245014600055210006900201260007100270300001400341490000800355520087200363100002501235700001501260856012501275       2012                        eng d  a1520-610600aDistinctions in early stage unwinding mechanisms of zwitterionic, capped, and neutral forms of different alpha-helical homopolymeric peptides0 aDistinctions in early stage unwinding mechanisms of zwitterionic  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAPR  a4731-47400 v1163 a<p>Molecular dynamics simulations of alpha-helical polyalanine, polyleucine, polylysine, and poly(glutamic acid) with different forms of terminal groups in water at 300 K showed sharp distinctions in their unwinding mechanisms. Zwitterionic, capped, and neutral forms of polyalanine, polyleucine, and polylysine have been explored to elucidate their unwinding mechanism at very early stage, e.g., initial time window. Role of water in the unwinding mechanisms of the various helices has been envisaged. Also, it is evident from our calculations that the short- and long-range nonbonded interactions among the side chains is an important factor determining the unwinding mechanisms of the various homopolymeric alpha-helices. These findings can be helpful in constructing predictive models for understanding of the unwinding of alpha-helical proteins and peptides.</p>1 aPandey, Prithvi, Raj1 aRoy, Sudip  uhttps://library.ncl.res.in/content/distinctions-early-stage-unwinding-mechanisms-zwitterionic-capped-and-neutral-forms-0