气相中丙氨酸基多肽的螺旋-卷曲转变
On the Helix-coil Transition in Alanine-based Polypeptides in Gas Phase
摘要：
利用多正则模拟，研究了末端带电基团对丙氨酸多肽螺旋形成的影响。他们证实了早期的报道，中性聚丙氨酸在气相模拟中表现出明显的螺旋-卷曲转变。在C末端引入带电荷的Lys+使螺旋稳定并导致更高的转变温度。另一方面，在N末端添加Lys+抑制螺旋形成。相反，发现了更球状的结构。这些结果与最近对气相中基于丙氨酸的多肽的实验一致。这些结果表明，目前的力场准确地描述了蛋白质分子内的相互作用。
英文摘要：
Using multicanonical simulations, the authors study the effect of charged end groups on helix formation in alanine based polypeptides. They confirm earlier reports that neutral polyalanine exhibits a pronounced helix-coil transition in gas phase simulations. Introducing a charged Lys+ at the C terminal stabilizes the helix and leads to a higher transition temperature. On the other hand, adding the Lys+ at the N terminal inhibits helix formation. Instead, a more globular structure was found. These results are in agreement with recent experiments on alanine based polypeptides in gas phase. They indicate that present force fields describe accurately the intramolecular interactions in proteins.
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