聚丙氨酸分子螺旋-卷曲转变的溶剂化模型依赖性
Solvation model dependency of helix-coil transition in polyalanine
摘要：
用多正则蒙特卡罗模拟研究了长度为10的聚丙氨酸分子的螺旋-卷曲跃迁。溶剂化效应包括通过依赖于距离的介电常数或通过与肽的溶剂可及表面积成比例的术语。我们发现了一个很强的依赖性的螺旋线圈过渡的特征，从溶剂化模型的细节。
英文摘要：
Helix-coil transitions in poly-alanine molecules of length 10 are studied by multicanonical Monte Carlo simulations. The solvation effects are included by either a distance-dependent dielectric permittivity or by a term that is proportional to the solvent-accessible surface area of the peptide. We found a strong dependence of the characteristics of the helix-coil transition from the details of the solvation model.
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