NSF支持计算化学
2024年1月24日![庄碧林教一个班](http://xkho.firstnews-extra.com/about/wp-content/uploads/sites/2/2024/01/news-Zhuang.jpg)
Harvey Mudd College chemistry professor Bilin Zhuang says her goal in teaching is to make physical and computational chemistry fun and accessible for students from various backgrounds. A recent National Science Foundation CAREER grant will support her efforts via her project “Developing a Hybrid Adaptive Particle-Field Simulation Method for Solvation of Charged Macromolecules and a New Computational-化学 Course for Lower-Division Undergraduates.”
The grant will support Zhuang’s research group to develop an improved method to perform all-atom simulations for large molecules in solutions. All-atom simulation is a convenient tool for studying interactions between molecules, but it is very costly for systems of large molecules in solution, 自然界中无处不在的DNA分子, 例如). 为了实现这些模拟, Zhuang and her research group will develop a simulation method that can drastically reduce the number of solvent molecules considered with molecular details while capturing the dynamics of the solution environment. This method will provide a convenient and accelerated tool for simulating large molecules in solution and will require fewer computational resources. “We hope this method will make molecular simulation more widely accessible for students in chemistry, 所需的计算资源更少,”庄说.
Zhuang will also develop a computational chemistry course (CHEM 60) for lower-division undergraduate students, using computation to aid and excite students’ learning in chemistry. The new computational chemistry course will introduce ideas in quantum calculations, 分子建模, cheminformatics and chemical data at the level accessible to beginning chemistry majors and non-majors, equipping students with computational chemistry knowledge that can be used in a wide range of STEM disciplines and careers. “We introduce computational chemistry tools to first-year students, before some of them have learned about electron orbitals她说。. The course provides an accessible way for students to use computational tools to learn chemistry concepts through active discovery. 这些代码在Google Colab上运行, which can be readily used without the need for much infrastructure and software. In doing so, we hope to make chemistry more visual and intuitive for students beginning in chemistry.”
在化学60, 通过使用谷歌Colab上的Jupyter笔记本, students will be participating in the course development by generating new codes and data as course materials. These can be use by the wider chemistry teaching communities in high schools and colleges. The course projects in CHEM 60 also involve Department of 化学 research projects, 学生也将参与其中.
Zhuang’s group at Harvey Mudd uses and develops a range of theoretical and simulation tools to study how molecules in a liquid organize themselves. “例如,她说。, “we try to understand why water is so ‘weird’—while most materials expand on heating, water becomes denser when you heat it between 0 to 4 degrees Celsius!”
They also study how molecules interact in water and other solvents and how molecules in a liquid organize themselves despite the messiness of a liquid environment. “Our group typically involves students from a wide range of disciplines and backgrounds so that we can look at the questions from different perspectives,庄说. “在过去的几年里, my group has hosted chemists and biologists investigating how large molecules like proteins and polyelectrolytes interact in a solution, physicists developing statistical measures to characterize molecular structures and thermodynamics theories for describing the molecular organization in liquids, computer scientists developing machine-learning algorithms to decipher the order in the liquid’s messy molecular organization and code useful Python modules for computational chemistry and many more—my group has even hosted historians and economists.”
The project plans to support 15 students in the project over five years. NSF grants are the largest share of external support for faculty research at Harvey Mudd.
“I am excited about the opportunity to work on the research project with undergraduate students, 他们经常提出新的观点和想法。. “I am also particularly excited about teaching Computation in 化学 to first-year students with chemistry professor Sarah Kavassalis. 通常, the course is taught at upper-level undergraduate and graduate levels with lots of technical materials, but we think computation has a lot to offer for beginning chemistry students.”