Francoia Jean-Patrick, Rossi Jean-Christophe, Monard Gerald, Vial Laurent
Institut des Biomolécules Max Mousseron, UMR 5247 CNRS, Université de Montpellier, ENSCM , Place Eugéne Bataillon, 34296 Montpellier cedex 5, France.
Université de Lorraine, UMR 7565 SRSMC , Boulevard des Aiguillettes B.P. 70239, F-54506 Vandoeuvre-les-Nancy, France.
J Chem Inf Model. 2017 Sep 25;57(9):2173-2180. doi: 10.1021/acs.jcim.7b00258. Epub 2017 Sep 12.
Despite the growing use of poly-l-lysine dendrigrafts in biomedical applications, a deeper understanding of the molecular level properties of these macromolecules is missing. Herein, we report a simple methodology for the construction of three-dimensional structures of poly-l-lysine dendrigrafts and the subsequent investigation of their structural features using microsecond molecular dynamics simulations. This methodology relies on the encoding of the polymers' experimental characterizations (i.e., composition, degrees of polymerization, branching ratios, charges) into alphanumeric strings that are readable by the Amber simulation package. Such an original approach opens avenues toward the in silico exploration of dendrigrafts and hyperbranched polymers.
尽管聚-L-赖氨酸树枝状接枝物在生物医学应用中的使用越来越广泛，但对这些大分子在分子水平上的性质仍缺乏更深入的了解。在此，我们报告了一种构建聚-L-赖氨酸树枝状接枝物三维结构的简单方法，并随后使用微秒级分子动力学模拟研究其结构特征。该方法依赖于将聚合物的实验表征（即组成、聚合度、支化率、电荷）编码为Amber模拟软件包可读的字母数字字符串。这种原创方法为树枝状接枝物和超支化聚合物的计算机模拟探索开辟了道路。
