(1) PI, National Natural Science Foundation of China, No. 22473003,  "Development of free energy computation method based on machine learning and statistical thermod", 2025.1-2028.12;

(2) PI, National Natural Science Foundation of China, No. 22273003,  "Allosteric effect in intrinsically disordered proteins: the role of ensemble", 2023.1-2026.12;

(3) PI, National Natural Science Foundation of China, No. 21773002,  "Computational study on the interlayer charge and energy transfer in ultrathin two-dimensional heterostructures", 2018.1-2021.12;

(4) Co-PI, Key project of National Natural Science Foundation of China, No. 21633001, "Mechanism study on allosteric regulation of proteins", 2017.1-2021.12;

(5) Co-PI, National Key Basic Research Program of China, No. 2015CB910300, "Computational biology studies based on protein structures and interactions", 2015.1-2019.12;

(6) PI, National Natural Science Foundation of China, No. 21373015, "Computational study on the carrier mobility in graphene-related systems", 2014.1-2017.12;

(7) PI, National Natural Science Foundation of China, No. 20973016, "Binding kinetics and sequence-structure relationship of intrinsically disordered proteins", 2010.1-2012.12;

(8) PI, National Key Basic Research Program of China, No. 2009CB918504, "Functional protein design", 2009.1-2013.12;

(9) Co-PI, Innovation Research Group project of National Natural Science Foundation of China, No. 10721403, "Theoretical and computational on biological networks", 2008.1-2013.12;

(10) PI, the Project Sponsored by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry, China. "Study on acceleration algorithm in numerical simulation of dynamic process", 2007.