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

• 2022 ACS PRF DNI grant, ACS Petroleum Research Foundation
• 2022 Scialog Fellow – SLU, Research Corporation for Science Advancement
• 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

Mohammad Pabel Kabir

Hello, I am Mohammad Pabel Kabir, a postdoctoral fellow in Dr. Liu’s group in the Department of Chemistry at Emory University. My research focuses on understanding the excited state bimolecular electron transfer mechanism and developing automated workflow for explicit solvent model calculations. During my Ph.D. in Gozem Lab, I worked on QM and QM/MM calculations on flavin and flavin-binding fluorescent proteins to understand their photochemical and photophysical properties and design new variants with tailored properties. My dissertation research allowed me to have experience in python and bash programming languages, quantum and molecular mechanics, molecular modeling, and photoreceptor proteins. In my spare time, I love to play chess, visit new places, and watch movies.

Graduate Student

Ariel Gale

I am from Knoxville, TN and graduated with a B.S. in Chemistry and a minor in Women’s, Gender, and Sexuality Studies from Furman University in 2020. I started my research career with computational investigation of solvent effects, noncovalent interactions, and conformational sampling. Published applications of this work include water-catalyzed amino acid polymerization in the early atmosphere and solvatochroism in transition metal complexes.

As a graduate student, my research focus has been method development and workflow optimization for the simulation of complex chemical environments. I am currently serving on the exec board of PACS and AWIS, and I sing the Emory University Chorus. I also enjoy tending to my plants and playing basketball.

Awards: Goldwater Scholar 2019, Beckman Scholar 2019, WiNS Fellow 2020, ARCS Scholar 2021, Graduate Research Fellow 2022

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.

Research Specialist

Rohit Sai Kiran Gadde

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.

Undergraduate Student

Kenneth Wingate Jr.

Remote Undergraduate Student Intern

Qihao Cheng

Remote Undergraduate Student Intern

Ian Su

I am a junior student majoring in physical chemistry at the School of Chemistry and Molecular Engineering at Peking University. In the summer of 2023, I joined the group as an intern student remotely, and I am currently working on the development of AutoSolvate for transition metal complexes. Outside of work, I enjoy going out with my friends to explore various types of cuisine.