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21Author    C. Cruz, P. J. Sebastião, J. Figueirinhas, A. C. Ribeiro, H. T. Nguyen, C. Destrade, F. NoackRequires cookie*
 Title    NMR Study of Molecular Dynamics in a D ho Columnar Mesophase  
 Abstract    In this paper we report the first molecular dynamics study combining fast field-cycling and conven-tional NMR techniques in a thermotropic liquid crystal of discotic molecules exhibiting an ordered columnar hexagonal mesophase. Using the association of these techniques we obtained proton T { data over a very large domain of Larmor frequencies (u/2n from 500 Hz to 85 MHz). The proton spin-lattice relaxation results were analysed considering the structure of the mesophase and the types of movements which are expected to influence significantly the relaxation rate, namely local molecu-lar rotational reorientations, inter-columnar self-diffusion and collective movements corresponding to bending and compression of the columns. We verified that these mechanisms dominate the relaxation respectively for high, medium and low Larmor frequencies. 
  Reference    Z. Naturforsch. 53a, 823—827 (1998); received July 16 1998 
  Published    1998 
  Keywords    NMR, Proton Relaxation, Molecular Dynamics, Columnar Hexagonal Mesophases (D ho ), Discotic Molecules 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0823.pdf 
 Identifier    ZNA-1998-53a-0823 
 Volume    53 
22Author    IgorZbigniew ZubrzyckiRequires cookie*
 Title    Conformational Studies of the Emp-AKH Peptide Using Molecular and Langevin Dynamics Methods  
 Abstract    The secondary structure of the member of the A K H/RPCH family has been studied by Molecular Dynamics and Langevin Dynamics methods. Molecular dynamics simulation were performed in vacuum, m odel aqueous solution and simulated membrane. Langevin dynamics simulation was performed using the friction factor y equal to 2 ps_1. Molecular dynamics as well as Langevin Dynam ics simulation were conducted at 300 K. All minimum energy con-formers have similar backbone structure characterised by the turn consisted out of 3 amino acids, Thr, Pro and A sn7. Structures obtained from Molecular Dynamics simulation are char­ acterised by the lack o f hydrogen bonds whereas the structure obtained form Langevin D y­ namics simulation is stabilised by the web of hydrogen bonds. 
  Reference    Z. Naturforsch. 53c, 857 (1998); received April 29/June 12 1998 
  Published    1998 
  Keywords    Molecular Dynamics, Langevin Dynamics, Adipokinetic Hormones, Em p-AKH, 3D-Structure 
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 TEI-XML for    default:Reihe_C/53/ZNC-1998-53c-0857.pdf 
 Identifier    ZNC-1998-53c-0857 
 Volume    53