Current Graduate Students

Darren Demapan

P-chem student (2014-present)

Darren received his B.S. degree from Stanford University, where he studied non-heme iron protein electronic structure via spectroscopy. Having tasted computational modelling of biological systems, he is interested in developing his skill in simulating, through QM/MM techniques, metalloenzyme reactivity. An important theme of his work is to understand what is the appropriate method and level of theory that efficiently and accurately describe biological activities.

Yuchen Yuan

Chemistry student (2018-present)

Yuchen received his bachelor’s degree from Xiamen University, China and master’s degree from the Institute of Chemistry, Chinese Academy of Sciences, where he conducted research on metal and porous nanomaterials. Currently, he is a graduate student in Prof. Cui’s group at BU. His research interest now lies in the molecular dynamics simulations of biomolecules. In particular, he has been trying to understand the molecular basis of allosteric regulation in proteins. He is also interested in the general development of methodologies that can facilitate the theoretical analysis of slow dynamics in biomolecules, especially those based on modern machine learning techniques.

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.