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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Conformatoional Study of the #alpha#-L-Aspartate-Contate-Containing Dipeptide
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A Conformatoional Study of the #alpha#-L-Aspartate-Contate-Containing Dipeptide

机译：＃alpha＃-L-天冬氨酸-含Contate的二肽的构象研究

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摘要

The conformational preferences of the #alpha#-L-aspartate-containing dipeptide were investigated by ab initio calculations. The structures of the minima were generated by full geometry optimization at the HF/6-31G(d) and HF/6-31+G(d) levels of 17 starting geometries, resulting from the systematic combination of the three minima associated with the flexible dihedral angles #phi#,#psi#, and #chi#_1. The energies of the resulting minima were computed at the MP2/6-31+G(d) level. Selected minima were used as starting points for geometry optimization at the MP2/6-31+G(d) level. The conformational behavior of this compound was markedly different from that of the model dipeptides composed of common #alpha#-amino acids. Thus, the charged side chain produces substantial changes in the potential energy hypersurfacewith respect to those observed in other compounds with neutral polar side chains, such as the L-asparagine-containing dipeptide.
机译：通过从头算来研究含＃alpha＃-L-天冬氨酸的二肽的构象偏好。极小值的结构是通过在17个起始几何体的HF / 6-31G（d）和HF / 6-31 + G（d）级别上的完全几何优化而生成的，这是由于三个极小值与灵活的二面角#phi＃，＃psi＃和＃chi＃_1。在MP2 / 6-31 + G（d）级别计算得出的最小值的能量。选定的最小值用作MP2 / 6-31 + G（d）级别的几何优化的起点。该化合物的构象行为与由常见的＃alpha＃-氨基酸组成的模型二肽的构象行为明显不同。因此，相对于在具有中性极性侧链的其他化合物（例如含L-天冬酰胺的二肽）中观察到的那些，带电侧链在势能超表面上产生了实质性变化。

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