论文标题
关于含有ASN-Gly的七肽形成$β$ - 转化结构的倾向：从头量量子机械计算与分子动力学模拟之间的比较
On the propensity of Asn-Gly-containing heptapeptides to form $β$-turn structures : comparison between ab initio quantum mechanical calculations and Molecular Dynamics simulations
论文作者
论文摘要
分子机械和量子力学计算在描述分子的行为和结构中起重要作用。在这项工作中，我们比较了相同的肽系统，从折叠分子动力学模拟获得的结果与先前报道的量子机械计算结果。更具体地说，为三个含ASN-含有ASN的七肽进行了三个分子动力学模拟，每个分子动力学模拟，每个分子的显式水溶剂溶剂，以研究其折叠和动力学。基于量子机械计算和DFT方法的先前数据表明，这些肽在水溶液中采用$β$ - 转化的结构，而I型$β$ - 转变为最喜欢的基序。我们分析的结果表明，对于给定系统，两种方法在其预测中有所不同。将力场依赖性缺陷的可能性视为观察到的差异的可能来源。
Both molecular mechanical and quantum mechanical calculations play an important role in describing the behavior and structure of molecules. In this work, we compare for the same peptide systems the results obtained from folding molecular dynamics simulations with previously reported results from quantum mechanical calculations. More specifically, three molecular dynamics simulations of 5 $μ$s each in explicit water solvent were carried out for three Asn-Gly-containing heptapeptides, in order to study their folding and dynamics. Previous data, based on quantum mechanical calculations and the DFT methods have shown that these peptides adopt $β$-turn structures in aqueous solution, with type I' $β$-turn being the most preferred motif. The results from our analyses indicate that for the given system the two methods diverge in their predictions. The possibility of a force field-dependent deficiency is examined as a possible source of the observed discrepancy.
