Sisido M, Imanishi Y, Higashimura T
Macromolecules. 1976 Mar-Apr;9(2):320-4. doi: 10.1021/ma60050a028.
Monte Carlo calculation was performed to evaluate the ring-closure probability of short polysarcosine chains. Calculations were made for unperturbed trans- non-self-intersecting trans-, and non-self-intersecting trans- and non-self-intersecting trans/cis-polysarcosine chains. In the latter case, the main chain amide bond was allowed to take cis as well as trans conformations. The ring-closure probability for unperturbed trans-polysarcosine chains was found to be substantially greater than for non-self-intersecting trans chains. Virtually no difference was observed between the ring-closure probability was used to estimate the cyclization constant, i.e., the ratio of rate constant for the intramolecular reaction of the two groups attached to the polymer ends to that of the intermolecular one. The results were compared with the experimental data for the intrachain reaction proceeding on polysarcosine chain reported in the first paper of this series. The Monte Carlo results roughly reproduced the experimental data and the calculated chain length dependence was consistent with the observed one for longer chains.
进行了蒙特卡罗计算以评估短聚肌氨酸链的环化概率。对无扰反式、非自相交反式以及非自相交反式和顺式聚肌氨酸链进行了计算。在后一种情况下，主链酰胺键可以取顺式和反式构象。发现无扰反式聚肌氨酸链的环化概率远大于非自相交反式链。在使用环化概率来估计环化常数（即连接到聚合物末端的两组分分子内反应速率常数与分子间反应速率常数之比）方面几乎没有观察到差异。将结果与本系列第一篇论文中报道的聚肌氨酸链上进行的链内反应的实验数据进行了比较。蒙特卡罗结果大致重现了实验数据，并且计算出的链长依赖性与较长链的观察结果一致。
