甘氨酸与Li+在 (H2O) n (n = 0-8) 集群中的相互作用
Yuan-Yi Li1, Ren-Zhong Li2, Xin-Yu Wang1
1School of Environmental and Chemical Engineering, Xi'an Polytechnic University, Xi'an, 710048, People's Republic of China.
Journal of molecular modeling
|July 18, 2023
概括
离子 (Li+) 与甘氨酸 (Gly) 和水分子相互作用,形成双体结构. 水分子影响Li+-Gly相互作用,随着水分的增加,从中性形式转变为zwitterionic形式.
科学领域:
- 计算化学计算化学
- 生物物理化学 生物物理化学
- 量子化学 是一个量子化学.
背景情况:
- 研究离子 (Li+) 和甘氨酸 (Gly) 之间的相互作用的水合效应.
- 对n=0-8.0的Gly·Li+(H2O) n集群的结构和电子特性进行了研究.
研究的目的:
- 阐明在离子和各种水分子的存在下,甘氨酸的结合模式和结构转变.
- 了解水解对Li+-Gly相互作用强度和复合稳定性的影响.
主要方法:
- 使用密度函数理论 (DFT) 计算与B3LYP-D3 (BJ)/6-311G (d,p) 进行结构优化和频率分析.
- 采用非共价相互作用 (NCI),分子中的原子 (AIM) 和静电电位 (ESP) 分析.
- 为Gly·Li+(H2O) n星团计算的相互作用能量和模拟的红外光谱.
主要成果:
- 在甘氨酸中确定了Li+与碳基氧和氨基的双酸结合.
- 观察到Gly·Li+(H2O) n复合体从中性转变为特的形式,水合度增加 (n=6-8).
- 发现Li+-Gly相互作用强度最初随着水分的补充而下降 (n=1-6) 然后增加 (n=7-8).
结论:
- 补水显著调节Li+和甘氨酸之间的相互作用,影响复合物的结构形式和稳定性.
- 该研究提供了关于氨基酸在水环境中的金属离子溶解的见解.
- 计算分析揭示了控制水合Gly-Li+系统复杂化和结构演变的关键因素.
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