文献类型：期刊文献

英文题名：Insights into Polymorphic Transformation of L-Glutamic Acid: A Combined Experimental and Simulation Study

作者：Liang, Shanshan[1];Duan, Xuezhi[1];Zhang, Xiangyang[1];Qian, Gang[1];Zhou, Xinggui[1]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2015

卷号：15

期号：8

起止页码：3602

外文期刊名：CRYSTAL GROWTH & DESIGN

收录：;EI(收录号：20153201115187);WOS:【SCI-EXPANDED(收录号:WOS:000359278800009)】；

基金：This work is financially supported by the 111 Project of the Ministry of Education of China (B08021).

语种：英文

外文关键词：Molecular structure - Molecules - Amino acids

摘要：Solution-mediated polymorphic transformation of L-glutamic acid (L-Glu) from alpha to beta form was studied by combining experiments and molecular simulation. Experimental results show that the beta form mainly nucleates on the three surfaces of the alpha form during the transformation, and the corresponding-probability follows the order of {011} > {111} > {001}. Molecular simulation of the adsorption of molecule initially with alpha or beta conformation on the three surfaces indicates that regardless-of the initial conformation, the adsorption energies decrease in the order of {011} > {111} > {001}, which is consistent with the experimental results. Moreover, it reveals that the three surfaces have different abilities to induce the conformational change of alpha to beta. Especially, for a molecule adsorbed on the {011} surface initially with alpha conformation, it will evolve into the beta conformation. These findings provide insights about the crucial, role of alpha form Surfaces in the polymorphic transformation of L-Glu.