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Solution effects and the order of the helix-coil transition in polyalanine

机译:聚丙氨酸的溶液效应和螺旋-螺旋转变的顺序

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摘要

We study helix-coil transitions in an all-atom model of polyalanine. Molecules of up to length 30 residues are investigated by multicanonical simulations. Results from two implicit solvent models are compared with each other and with that from simulations in gas phase. While the helix-coil transition is in all three models a true thermodynamic phase transition, we find that its strength is reduced by the protein-solvent interaction term. The order of the helix-coil transition depends on the details of the solvation term.
机译:我们研究了聚丙氨酸全原子模型中的螺旋-螺旋转变。通过多规范模拟研究了最多30个残基的分子。将两个隐式溶剂模型的结果相互比较,并与气相模拟的结果进行比较。虽然在所有三个模型中螺旋-螺旋转变都是真正的热力学相变,但我们发现其强度因蛋白质-溶剂相互作用而降低。螺旋-螺旋转变的顺序取决于溶剂化项的细节。

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