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首页> 外文期刊>International Journal of Quantum Chemistry >Geometry and vibrational frequencies of the helical polypeptide complexes with ligand molecules
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Geometry and vibrational frequencies of the helical polypeptide complexes with ligand molecules

机译：具有配体分子的螺旋多肽复合物的几何形状和振动频率

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摘要

The complexes of alpha helical polypeptides and individual molecules of water, acetonitrile, and 1,4-dioxane have been investigated. We used 16-mer of polyalanine (PA), polyglutamic acid (PGA) and poly-γ-benzyl-L-glutamate (PBG). Full geometry optimization was performed for polypeptides and their complexes with ligands, each structure has been characterized by the vibrational analysis and the interaction energy including the correction for zero point vibrational energy. Polyalanine creates by single complex with water molecule, acetonitrile, and dioxane. Polyglutamic acid forms five different complexes with water molecule, and three complexes with acetonitrile and two complexes with dioxane. Two complexes of poly-γ-benzyl-L-glutamate with each ligand were found. Carbonyl oxygen of PGA and PBG confirms its strong acceptor character by participation in formation of all obtained complexes with water and acetonitrile. The long side chains of PGA and PBG aid the formation of complexes with two hydrogen bonds where ligand molecule bridges two polar sites of polypeptide. Most of complexes of dioxane with polypeptides are produced due to weak hydrogen bonds of type C-H?O. Strong shifts for the stretching vibrations of the interacting group of polypeptides and ligands under the complex formation are detected. Obtained frequencies are in a good agreement with known experimental data.
机译：已经研究了α螺旋多肽与水，乙腈和1,4-二恶烷的单个分子的复合物。我们使用了16聚体的聚丙氨酸（PA），聚谷氨酸（PGA）和聚-γ-苄基-L-谷氨酸（PBG）。对多肽及其配体配合物进行了完整的几何优化，通过振动分析和相互作用能（包括零点振动能的校正）对每种结构进行了表征。聚丙氨酸与水分子，乙腈和二恶烷形成单一复合物。聚谷氨酸与水分子形成五个不同的配合物，与乙腈形成三个配合物，与二恶烷形成两个配合物。发现了聚-γ-苄基-L-谷氨酸与每种配体的两种复合物。 PGA和PBG的羰基氧通过参与所有与水和乙腈形成的络合物的形成，证实了其强大的受体特性。 PGA和PBG的长侧链有助于形成带有两个氢键的复合物，其中配体分子桥接了多肽的两个极性位点。二恶烷与多肽的大多数复合物是由于C-H2O型弱氢键而产生的。在复合物形成下，检测到多肽和配体相互作用基团的拉伸振动的强烈变化。获得的频率与已知的实验数据非常吻合。

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