01432nas a2200157   4500008004100000022001400041245008300055210006900138260007300207300001200280490000800292520082000300100002501120700001501145856011401160       2011                        eng d  a0009-261400aEarly stages of unwinding of zwitterionic alpha-helical homopolymeric peptides0 aEarly stages of unwinding of zwitterionic alphahelical homopolym  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcOCT  a330-3350 v5143 a<p>Unwinding mechanisms of helices of the zwitterionic polyalanine, polyleucine, and polylysine were studied using classical molecular dynamics simulation at 300 K temperature. Interestingly the helices of polyalanine and polyleucine start to unwind from the terminals, which is further relayed to the middle of the chain with time. Polylysine helix also starts to unwind from the terminals of the alpha-helical chain but the unwinding is not relayed to the middle. The reason behind this observation is investigated whether the presence of -NH(2) groups in the side chain of polylysine is influencing the unwinding. Two competitive mechanisms, fluctuation of the terminal residues and exchange of H-bonds between residues and water trigger the process of unwinding. (C) 2011 Elsevier B. V. All rights reserved.</p>1 aPandey, Prithvi, Raj1 aRoy, Sudip  uhttps://library.ncl.res.in/content/early-stages-unwinding-zwitterionic-alpha-helical-homopolymeric-peptides-001313nas a2200169   4500008004100000245008400041210006900125260000800194300001000202490000800212520073000220100003300950700002500983700001901008700001501027856010101042       2017                        eng d00aEffect of shape of protrusions and roughness on the hydrophilicity of a surface0 aEffect of shape of protrusions and roughness on the hydrophilici  cOCT  a34-390 v6583 aWe have investigated wetting of model rough surfaces made up of hydrophilic triangular and hexagonal pillars (protrusions). The surface roughnesses are altered by varying the area of the rough surface, the height of the pillars, and the surface interactions to the water. We have established a correlation between structure i.e., the shape of a pillar, which actually depends on the number of edges (due to shape), and the wetting phenomena. We have found that surface with higher number of edges repels water at lower roughness value. We explain the correlation by analyzing the variation of interactions energy components and density profiles of water on the structured surfaces. (C) 2017 Elsevier B.V. All rights reserved.1 aChowdhury, Sheelan, Sengupta1 aPandey, Prithvi, Raj1 aKumar, Rajnish1 aRoy, Sudip  uhttps://library.ncl.res.in/content/effect-shape-protrusions-and-roughness-hydrophilicity-surface