摘要：Metal ions play important roles in various chemical, biochemical, materials systems. Classical molecular dynamics is a powerful tool which can provide structural, energetic, and dynamics insights at the atomic level. However, it is challenging to simulate metal ions using classical force fields due to their diverse and complicated electronic structures. This talk will focus on the recent advances in modeling metal ions in aqueous solution, especially about accounting for the polarization and charge transfer effects. The 12-6 Lennard-Jones nonbonded model, which uses a point charge with a van der Waals sphere to represent the metal ion, is widely used in molecular modeling. However, we found that the 12-6 model underestimates the ion-water interactions significantly when modeling ions with charges of +2 or higher. To solve this problem, we proposed the 12-6-4 model by noting that the 12-6 model overlooks the ion-induced dipole interaction, which is proportional to 1/r4. We showed that the 12-6-4 model reproduces multiple physical properties simultaneously, solving the deficiency of the 12-6 model in a physically meaningful way but with negligible additional computational cost. Moreover, in a research work published recently, we showed the relationship between the 12-6-4 model and the fluctuating charge model based on the physical principles and molecular simulations. We have also developed a fluctuating charge model for zinc-containing metalloproteins. Overall, this talk will illustrate how physical concepts can contribute to chemical and biochemical modeling hence facilitate scientific research. 个人简历：李鹏飞于2007年进入厦门大学化学系化学专业学习，2009-2011年在曹泽星教授课题组进行育苗基金和毕业论文研究，之后赴美国攻读博士学位，师从Kenneth M. Merz Jr.教授，研究方向为金属离子的模型和软件开发，于2016年取得密歇根州立大学的博士学位，后于伊利诺伊大学香槟分校和耶鲁大学从事博士后研究，合作导师为Sharon Hammes-Schiffer院士，进行酶的机理和质子耦合电子转移方面的研究。李博士于2020年在芝加哥洛约拉大学开始独立教职，任助理教授职位，研究方向为金属离子模型开发、金属蛋白质机理研究与设计、质子耦合电子转移，已在Chemical Reviews, JACS, ACS Catalysis, JCTC, JPC Letters, JCIM等杂志发表论文30余篇，其论文已被引3000余次。并于2015年开始参与AMBER分子动力学软件包的开发，负责与金属离子相关的软件模块。 |
