About Prof. Liu's group

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    We are interested in utilizing theoretical, computational and simulational approaches to investigate the physical-chemical properties of biomacromolecules and low-dimensional nanomaterials. At present, we focus on: conformation statistics and molecular recognition of Intrinsically Disordered Proteins (IDPs); carrier mobility and electron-phonon-photon interaction in two-dimensional nano-materials; and applications of machine learning in chemistry. Our representative works includ...

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Selected Publications

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  1. 1. Pengbo Song, Qiaojing Huang, Wenyu Li, Maodong Li*, and Zhirong Liu*. Decomposition of forces in protein: Methodology and general properties. J. Chem. Inf. Model. 64, 7108 (2024).
  2. 2. Zhirong Liu*. Accelerating kinetics with time-reversal path sampling. Molecules 28, 8147/1-12 (2023).
  3. 3....

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