Education

05/2019        Ph.D. in Chemistry, University of Massachusetts Amherst

08/2014        M.A. in Chemistry and Biochemistry, University of Delaware

06/2012        M.Sc. in Chemical Biology, Wuhan University (China)

06/2010        B.Sc. in Applied Chemistry, Wuhan University (China)

Academic Appointments

08/2024 – Now        Assistant Professor, University of New Mexico

09/2020 – 08/2024  Research Fellow, University of Michigan

07/2019 – 08/2020  Postdoctoral Fellow, University of Massachusetts Amherst

Research

We are interested in developing and applying computational methods to understand how biomolecules perform their versatile functions, and to effectively guide the design of small-molecule drugs, biologics, and functional proteins. Ongoing projects in the group include:

1. Develop novel, highly accurate, and high-throughput free energy methods
2. Design potent and selective small molecules in targeted cancer therapy
3. Design therapeutic peptides targeting molecular chaperones
4. Understand and engineer transcription factors for DNA recognition

Selected Publications

Free energy calculations:

1. Xiaorong Liu and Charles L. Brooks III. Enhanced Sampling of Buried Charges in Free Energy Calculations using Replica Exchange with Charge Tempering. J. Chem. Theory Comput., 2024, 20, 3, 1051-1061.
2. Xiaorong Liu, Pui Ki Tsang, Matthew B Soellner, and Charles L Brooks III. QSAR via Multi-Site λ-Dynamics in the orphaned TSSK1B Kinase. Protein Science, 2023, 32(4): e4623.

Enhanced sampling methods for intrinsically disordered proteins:

1. Yumeng Zhang, Xiaorong Liu* (co-corresponding author) and Jianhan Chen*. Re-balancing replica exchange with solute tempering for sampling dynamic protein conformations. J. Chem. Theory Comput., 2023, 19(5), 1602-1614.
2. Xiaorong Liu, Xiping Gong and Jianhan Chen. Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering. Journal of Computational Chemistry, 2021, 42(5): 358-364.

Coarse-grained protein models:

1. Yumeng Zhang, Xiaorong Liu* (co-corresponding author) and Jianhan Chen*. Toward accurate coarse-grained simulations of disordered proteins and their dynamic interactions. J. Chem. Inf. Model. 2022, 62(18): 4523-4536.
2. 2. Xiaorong Liu and Jianhan Chen. HyRes: a coarse-grained model for multi-scale enhanced sampling of disordered protein conformations. Chem. Chem. Phys., 2017,19: 32421-32432.

Software development:

1. Joshua Buckner, Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis Cervantes, Thanh Lai and Charles L. Brooks III. pyCHARMM: Embedding CHARMM Functionality in a Python Framework. J. Chem. Theory Comput., 2023, 19(12), 3752–3762.