Effects of electron correlation and the environment on the conformational preferences of the β-alanine dipeptide
Effects of electron correlation and the environment on the conformational preferences of the β-alanine dipeptide
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DOI：
10.1016/s0166-1280(99)00376-0
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发表时间：
2000-06-26
影响因子：
--
通讯作者：
León, S
中科院分区：
文献类型：
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作者：
Alemán, C;León, S
用HF/6- 31 G（d）和MP2/6- 31 G（d）几何构型优化方法确定了β-丙氨酸二肽在气相中的构象偏好。在HF/6- 311 G（d，p）和MP2/6- 311 G（d，p）水平上，通过单点计算，估算了6个最小值的构象能。自洽反应场计算使用极化连续方法进行，以评估溶剂的不同的最小值的相对稳定性的影响。此外，二肽得到的理论结果进行了比较，通过检查的剑桥结构数据库中的小肽中的β-丙氨酸残基的构象偏好。讨论了电子相关和环境对构象能的影响。(C)2000 Elsevier Science B. V.保留所有权利。
The conformational preferences of the beta-alanine dipeptide have been determined in the gas-phase using HF/6-31G(d) and MP2/6-31G(d) geometry optimizations. The conformational energy of the six resulting minima was estimated by single point calculations at both the HF/6-311G(d,p) and MP2/6-311G(d,p) levels. Self-consistent reaction field calculations using the polarizable continuum method were performed in order to evaluate the effect of the solvent on the relative stability of the different minima. Furthermore, the theoretical results obtained for the dipeptide have been compared with the conformational preferences found for the beta-alanine residue in small peptides by examination of the Cambridge Structural Data Base. The influence of both electron correlation and the environment on the conformational energies is discussed. (C) 2000 Elsevier Science B.V. All rights reserved.