About the Group

Principal Investigator

Fang Liu

Hello! I am Fang Liu and I am excited to begin my faculty career as an Assistant Professor at Emory University. My research focuses on building computational tools to accelerate the design and discovery of functional molecules. I’m seeking creative chemists interested in developing new theoretical methods to join my group. I am a first generation college student and the only science major in my family. It took time for me to develop my interests and I can understand the same in my students. Computational expertise is welcomed, but not required. I didn’t do much undergraduate research in computational chemistry and I had never done any programming for chemistry before I joined my graduate lab! If you are curious about computational chemistry and interested in programming, I encourage you to apply. Graduate students will be the major power in our lab – we will learn from each other.

Education

• 2017-2020 Postdoctoral Scholar, Massachusetts Institute of Technology
• 2011-2017 Ph.D. in Chemistry, Stanford University
• 2007-2011 B.S. in Chemical Physics, University of Science and Technology of China

Core Interests

• quantum chemistry
• solvent effects
• machine learning
• excited states
• biking
• tea

Awards and Honors

• 2020 DCOMP Travel Award, APS March Meeting, American Physics Society
• 2019 MoISSI Investment Fellowship, National Science Foundation
• 2018 MoISSI Seed Fellowship, National Science Foundation
• 2018 NVIDIA GPU Award, American Chemical Society
• 2016 Evelyn Laing McBain Fellowship, Stanford University
• 2011 Guo Moruo Scholarship, University of Science and Technology of China

Postdoctoral Fellow

Eugen Hruska

My interests are at the intersection of ML and biophysics, with experience in developing sampling algorithms and automatic workflows including machine learning. To sample the chemical space efficiently for chemical discovery I’m working on automated workflows. By sampling efficiently, the large quantities of data for machine learning can be reduced, leading to faster and more accurate results. To develop higher accuracy solvent models I combine different machine learning and sampling approaches to understand better the behavior of solvents and their varied interactions. With machine learning the solvent behavior can be easier represented and allows to describe the interactions at a higher accuracy. This improved understanding of solvents allows us to develop new implicit solvent models.

Personal Homepage: euhruska.github.io

Graduate Student

Ariel Gale

I am from Knoxville, TN and graduated from Furman University with a B.S. in Chemistry and a Women’s, Gender, and Sexuality Studies minor in May 2020. During my undergraduate research, I studied the polymerization of glycine in Earth’s prebiotic atmosphere. Through this project modeling molecular clusters, along with others including a drug screening and characterizing metal-to-ligand charge transfers in dyes, I have studied the effects of solvation, conformation, and non-covalent interactions on the chemical and physical properties of important systems. Here at Emory, I am continuing that work by studying redox potentials in order to identify errors in electronic structure theory methods and the application of implicit solvents. When I am not working on my research, I enjoy singing in choir or getting outside and biking or playing disc golf.

Awards: Goldwater Scholarship 2019, Beckman Scholar 2019, WiNS Fellowship (Emory) 2020, Quayle Promising Theorist Award (Emory) 2020

Graduate Student

Xu Chen

I am from Hebei, China and graduated from Hunan University with a B.S. degree in chemistry. During my undergraduate study, I did research on mechanism of nitrogen reduction for ammonia production by intermetallic compound catalysis. At Emory, I have been studying the solvent model under extreme pressure. When I am not working, I enjoy playing basketball and music.

Graduate Student

Fangning Ren

I am from Beijing, China. I received my bachelor’s degree in chemistry from The University of Science and Technology of China (USTC) in 2021. During my undergraduate study, I studied non-precious metal nanocatalyst and received a second authorship in my sophomore year. In my juniors and senior years, I studied peptide conformation searching methods. With clustering and other machine learning methods, I analyzed and quantified the influence of different calculation methods on the diversity of the conformation ensemble. Now I will continue my research of theoretical and computational chemistry at Emory.

Graduate Student

Patrick Li

Hi! I was born in Jiangsu, China. Then, I moved to Boston for high school and college. I received my Bachelor of Science in chemistry from Brandeis University. Previously, I developed a reactive force field with Dr. Judy Herzfeld. Thanks to that research experience, I greatly improved my programming skills and had the chance to explore the field of computational chemistry. Now, I joined Emory as a member of the Liu Group. My current goals are to program predictive models in chemistry based on machine learning and to build a selective database for algorithm training. Outside of science, I play soccer and read mangas. My favorite ones are Chainsaw Man and Steel Ball Run.

Visiting Scholar

Sangni Xun

I received my B.S. degree in pharmacy from Tianjin University in 2012. In 2017, I graduated from Peking University with a Ph.D degree in Yun-Dong Wu’s group. My previous researches during Ph.D were about MD simulations of proteins. I was a postdoc doing computational projects about covalent organic frameworks and metal halide perovskites in Jean-Luc Bredas’ Group from 2019-2021. Now, I will focuse on mechine learning in biochemistry. When I’m not working, I enjoy photography of portraits and cooking for my family and friends.

Visiting Scholar

Matthew Shammami

Matthew graduated with a B.S. degree in chemistry and a minor in history from the University of California, Los Angeles (UCLA). He is interested in the application and development of electronic structure methods, and more generally, in theoretical chemistry and its intersections with different research areas. He is also interested in music and humanistic studies.

Visiting Student

Jiechao Feng

I am a junior student in School of Physics, Peking University. Previously I worked on the dynamics of photoexcited uracil in Prof. Zheng Li’s group. In that research experience, I used software like Terachem and Molpro to unravel the distance to conical intersection of uracil, which may resolve a long-standing controversy. Thanks to that experience, I greatly improved my programming skills and ability on first-principle calculation. I am also interested in sports like baseball and badminton.

Undergraduate Student

Anjanay Nangia

Anjanay is an undergraduate student in the Department of Chemistry at Emory double majoring in Chemistry and Quantitative Social Sciences. He joined the Liu group in Spring, 2021.

Undergraduate Student

Jessica Forsstrom

I am an undergraduate at Emory University obtaining a B.S. in chemistry and a minor in quantitative sciences. I love learning new things and exploring the intersection between programming, data, and chemistry. I am from Atlanta, GA and in my free time, I love to dance, read, and spend time with my dogs.

Undergraduate Student

Yingrong Chen

I am a junior pursuing Chemistry at Emory and Biomedical Engineering at Georgia Tech. I joined the group in Spring, 2022. Before that I studied the effect of oxidative environment on protein structure using molecular dynamics at Emory Oxford College.