Current Graduate Students

Jiahua Deng

Chemistry student (2019-present)

Jiahua received her bachelor’s degree in chemistry from Xiamen University, China. She conducted research on transition metal oxide nanomaterials and their applications in photocatalysis/lithium-ion batteries. Her current research interests include both classical molecular dynamics simulations and QM/MM computations. In particular, she has worked on understanding the importance of electronic polarization and water penetration to the stabilization of buried charges in proteins, as well as the molecular mechanism of allostery in a transcription factor. She is currently analyzing the catalytic mechanisms of several enzymes using QM/MM free energy simulations.

Zhuang Liu

Physics student (2019-present)

Zhuang obtained his B.S. degree in Chemistry from Peking University, where he was particularly interested in physical chemistry. He was then a graduate student in chemical engineering at UCLA designing nanomaterials, where however, his interest in physics deepened. He is now interested in exploring how physical theories, especially statistical mechanics and quantum mechanics can be utilized to understand the phenomena of life.

Reilly Brown

Chemistry student (2020-present)

Reilly received his B.S. at the University of Vermont in Biochemistry with a minor in Pharmacology. His undergraduate research in the Schneebeli lab focused on organic synthesis and catalysis. After being exposed to computational chemistry, Reilly’s research interests focus on understanding mechanisms of biological and man-made catalysts through QM/MM simulations.

Sangram Prusty

Chemistry student (2022-present)

Sangram received his BS-MS dual degree, majoring in Chemical Sciences with a minor in Biological Sciences from the Indian Institute of Science Education and Research, Kolkata (IISERK), India. Currently, he is a joint graduate student with Prof. Cui and Prof. Straub’s group. His research in the QC group involves comparative studies of polarizable and non-polarizable force fields in describing protein dynamics. Additionally, Sangram plans to develop a string-based methodology to investigate membrane pore formation during protein aggregation. In Straub’s group, he investigates protein partitioning into lipid phases using non-equilibrium approaches like generalized Langevin equations. In his free time, Sangram enjoys playing music and cooking.

Kevin Tang

Chemistry student (2023-present)

Kevin received his B.S. at the University of Wisconsin-Madison in Chemistry and Computer Science. He did his undergraduate research in the Yethiraj Group on using machine learning methods to predict the phase separation of Lennard-Jones fluid. His current research focuses on understanding the hydrophobicity of nano-silica materials with different headgroups and the interaction between polymers and lipid membranes.

Anand Sahu

Chemistry student (2023-present)

Anand received his B.S. degree from Hindu College, University of Delhi, India, and his M.S. degree from Jawaharlal Nehru University, India. He conducted his master’s research on the synthesis of ultra-electron-deficient systems and the application of deep learning in predicting the electronic and physicochemical properties of such systems under the guidance of Dr. Pritam Mukhopadhyay. Additionally, he contributed to scientific software development in Dr. Varadharajan Srinivasan’s lab. His current research involves the development of semi-empirical quantum mechanical methods to study non-covalent and metal-ligand interactions for chemical and biochemical applications.

Jonathan Allen

Chemistry student (2023-present)

Jonathan received his BS in Chemistry from the University of Texas at San Antonio. His undergraduate research in the Frantz lab focused on organometallic catalysis. His current research interests include the theoretical study of proteins and biologically relevant chemical systems.