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Kaburagi, Masaaki; Yamada, Hironao*; Miyakawa, Takeshi*; Morikawa, Ryota*; Takasu, Masako*; Kato, Takamitsu*; Uesaka, Mitsuru*
Polymer Journal, 48(2), p.189 - 195, 2016/02
Times Cited Count：5 Percentile：17.65(Polymer Science)We performed molecular dynamics (MD) simulations of telomeric single-stranded DNA and POT1 for 100 ns. The distance between 
(POT1) and O5' (telomeric ssDNA) is calculated to verify the binding system for 100 ns MD. We then calculated the distance between the bases of telomeric DNA ends and the root mean square deviation and gyration radius in single and binding states. We compared the root mean square fluctuations between single and binding states and calculated the number of hydrogen bonds between POT1 and telomeric DNA. There are many hydrogen bonds between Gln94 and the first guanine of the closest TTAGGG sequence in telomeric single-stranded DNA. These Gln94 and the guanine have a large difference in root mean square fluctuation between single and binding states. We found that Gln94 and guanine are important components of the binding system, and they are related to its stability.
Tashiro, Koji*; Hanesaka, Makoto*; Yamamoto, Hiroko*; Wasanasuk, K.*; Jayaratri, P.*; Yoshizawa, Yoshinori*; Tanaka, Ichiro*; Niimura, Nobuo*; Kusaka, Katsuhiro*; Hosoya, Takaaki*; et al.
Kobunshi Rombunshu, 71(11), p.508 - 526, 2014/11
Times Cited Count：6 Percentile：21.20(Polymer Science)The crystal structure analysis of various polymer substances has been reviewed on the basis of wide-angle high-energy X-ray and neutron diffraction data. The progress in structural analytical techniques of polymer crystals have been reviewed at first. The structural models proposed so far were reinvestigated and new models have been proposed for various kinds of polymer crystals including polyethylene, poly(vinyl alcohol), poly(lactic acid) and its stereocomplex etc. The hydrogen atomic positions were also clarified by the quantitative analysis of wide-angle neutron diffraction data, from which the physical properties of polymer crystals have been evaluated theoretically. The bonded electron density distribution has been estimated for a polydiacetylene single crystal on the basis of the so-called X-N method or by the combination of structural information derived from X-ray and neutron diffraction data analysis. Some comments have been added about future developments in the field of structure-property relationship determination.
