基于化学键偶极的精氨酸分子力场参数的建立  

Development of molecular force field parameters for arginine based on chemical bond dipole moments

作　　者：刘琦 祝佳怡 姜笑楠[1] 孙长亮 郝强 王长生[1] LIU Qi;ZHU Jiayi;JIANG Xiaonan;SUN Changliang;HAO Qiang;WANG Changsheng(School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China;Analysis and Testing Center,Shenyang University of Chemical Technology,Shenyang 110142,China)

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029 [2]沈阳化工大学分析测试中心,辽宁沈阳110142

出　　处：《辽宁师范大学学报（自然科学版）》2023年第4期493-500,共8页Journal of Liaoning Normal University:Natural Science Edition

基　　金：辽宁省教育厅科学研究一般项目(L201683671,LJKMZ20221411,LJKZ0453)。

摘　　要：探讨了一种新的诱导化学键偶极计算方法并确定了相关参数,并将其应用于计算质子化精氨酸侧链或质子化精氨酸片段与水分子形成的团簇的二体和三体相互作用能.通过与已有的AMOEBAbio18方法进行比较,发现新方法在预测团簇相对稳定性方面表现出了良好的性能,且在计算效率上具有明显优势.此外,该方法在其他随机团簇的相互作用能计算中也展现了令人满意的准确度.总的来说,本研究为分子模拟和计算化学领域提供了一种可靠的计算方法,有望在药物设计和生物化学研究中具有广泛的应用前景.This study explores a novel approach for calculating the induced chemical bond dipole and establishes the associated parameters.We apply this method to compute the two-body and three-body interaction energies between protonated arginine side chains or protonated arginine fragments and water molecules.When compared to the existing AMOEBAbio18 method,the newly developed approach demonstrates good performance in predicting the relative stability of clusters while also exhibiting a significant advantage in computational efficiency.Furthermore,this method showcases satisfactoryaccuracy in calculating the interaction energies of other randomly generated clusters.In summary,our research provides a reliable computational method for the fields of molecular simulation and computational chemistry,with promising applications in drug design and biochemical research.

关 键 词：精氨酸 质子化 分子力场 化学键偶极 

分 类 号：O641.12[理学—物理化学]