气相中中性五聚丙氨酸的 3 螺旋结构的指示。
Indication of 3-Helix Structure in Gas-Phase Neutral Pentaalanine.
机构信息
Department of Physics, University of Gothenburg, 41296 Gothenburg, Sweden.
FELIX Laboratory, Institute for Molecules and Materials, Radboud University, Toernooiveld 7, 6525 ED Nijmegen, The Netherlands.
出版信息
J Phys Chem A. 2023 Feb 2;127(4):938-945. doi: 10.1021/acs.jpca.2c07863. Epub 2023 Jan 20.
We investigate the gas-phase structure of the neutral pentaalanine peptide. The IR spectrum in the 340-1820 cm frequency range is obtained by employing supersonic jet cooling, infrared multiphoton dissociation, and vacuum-ultraviolet action spectroscopy. Comparison with quantum chemical spectral calculations suggests that the molecule assumes multiple stable conformations, mainly of two structure types. In the most stable conformation theoretically found, the N-terminus forms a C5 ring and the backbone resembles that of an 3-helix with two β-turns. Additionally, the conformational preferences of pentaalanine have been evaluated using Born-Oppenheimer molecular dynamics, showing that a nonzero simulation time step causes a systematic frequency shift.
我们研究了中性五聚丙氨酸肽的气相结构。通过采用超声射流冷却、红外多光子解离和真空紫外作用光谱法，获得了 340-1820cm 频率范围内的红外光谱。与量子化学光谱计算的比较表明，该分子呈现出多种稳定构象，主要为两种结构类型。在理论上发现的最稳定构象中，N-末端形成 C5 环，主链类似于带有两个β-转角的 3-螺旋。此外，还使用 Born-Oppenheimer 分子动力学评估了五聚丙氨酸的构象偏好，表明非零模拟时间步长会导致系统频率偏移。
Zotero 插件