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Showing 1 to 3 of 3 for “"OPLS-AA"”.

  1. Structure, dynamics, and interactions of Angiotensin family of peptides with functional implications.

    … generated for AngI and AngII, at 300 K using the OPLS-AA potential and SPC water. The structures sampled in the simulations mostly agree with the experimental results, showing the prevalence of disordered structures, turns and polyproline helices. The main difference is the lack of significant …

    baylor Repository record for Structure, dynamics, and interactions of Angiotensin family of peptides with functional implications. (opens in a new tab)

  2. Folding and aggregation of amyloid peptides

    … using two force fields, GROMOS96 43a1 and OPLS/AA, and compared to primary NMR data collected at pH 5.6 and 283 K taken from the literature. Unexpectedly, the two force fields yielded significantly different main conformations. Comparison between experimental and calculated nuclear …

    potsdam-diss Repository record for Folding and aggregation of amyloid peptides (opens in a new tab)