Abstract
We perform a multicanonical simulation of non polar amino acids and study their α-helix propensities. Starting simulations from completely random initial conformations, we have calculated various quantities like the average % helix, free energy differences of helix-coil transitions, and the Zimm-Bragg s parameters over a wide range of temperatures. The results are shown to be in agreement with recent experimental results.
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Hansmann, U.H.E., Okamoto, Y. (1994). A Multicanonical Study of Non-Polar Amino Acids. In: Landau, D.P., Mon, K.K., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics VII. Springer Proceedings in Physics, vol 78. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-79293-9_17
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DOI: https://doi.org/10.1007/978-3-642-79293-9_17
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