PUBLICATION | GRANT ACTIVITIES | ORAL PRESTATION & POSTER

Journal Papers

(*corresponding, #supervised)

2024
Meili Liu, Luis Ruiz Pestana*. Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations. npj Materials Degradation, 2024, 8 (1), 27.
Xiaohui Wang, Zhe Huai, Lei Zheng, Meili Liu, Zhaoxi Sun*. A Benchmark Test of High-Throughput Atomistic Modeling for Octa-Acid Host–Guest Complexes. liquids, 2024, 4 (3), 485-504.
Xiaohui Wang, Meili Liu, Yang Li, Zuo-yuan Zhang, Yi Zhuang, Zhaoxi Sun*. Multi-temperature charge scaling of ionic solvents: Disparate responses of thermodynamic properties. Journal of Molecular Liquids, 2024, 409, 125445.
2023
Meili Liu, Leila Pujal, Matthias Loipersberger, Maria Tsanai, Robert Vernon, Julie Forman-Kay, Farnaz Heidar-Zadeh, Martin Head-Gordon, Teresa Head-Gordon*, Kevin Carter-Fenk. The Energetic Origins of Pi-Pi Contacts in Proteins. Journal of the American Chemical Society, 2023, 145(45), 24836-24851.
Meili Liu, Subhashree Panda, Prannoy Suraneni, Luis Ruiz Pestana*. Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses. Journal of Non-Crystalline Solids, 2023, 618, 122545.
Hongxia Hao, Luis Ruiz Pestana, Jin Qian, Meili Liu, Qiang Xu, Teresa Head-Gordon*. Chemical transformations and transport phenomena at interfaces. WIREs Computational Molecular Science, 2023, 13(2), e1639.
Meili Liu, Li Li, Zhiqin Wang, Shuang Wang, Xiaowen Tang. Catalytic deAMPylation in AMPylation-inhibitory/assistant forms of FICD protein. Frontiers in Chemistry, 2023, 11.
2022
Xingyi Guan, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon & Teresa Head-Gordon*. A benchmark dataset for Hydrogen Combustion. Scientific Data, 2022, 215.
Meili Liu, Akshaya Kumar Das, Teresa Head-Gordon*. Development of a many-body force field for aqueous alkali metal and halogen ions: an energy decomposition analysis guided approach. Journal of Chemical Theory and Computation , 2022, 18(2), 953-967.
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon*. Development of a many-body force field for aqueous alkali metal and halogen ions: an energy decomposition analysis guided approach. Digital Discovery , 2022, 1(3), 333-343.
2021
Meili Liu, Zhe Huai, Hongwei Tan, Guangju Chen*. Investigation of the detailed AMPylated reaction mechanism for the Huntingtin yeast-interacting protein E enzyme HYPE. International Journal of Molecular Sciences , 2021, 22(13), 6999.
Meili Liu, Akshaya K Das, James Lincoff, Sukanya Sasmal, Sara Y Cheng, Robert M Vernon, Julie D Forman-Kay, Teresa Head-Gordon*. Configurational entropy of folded proteins and its importance for intrinsically disordered proteins. International Journal of Molecular Sciences , 2021, 22(7), 3420.
2020
Meili Liu, Akshaya K Das, James Lincoff, Sukanya Sasmal, Sara Y Cheng, Robert M Vernon, Julie D Forman-Kay, Teresa Head-Gordon*. Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study Chemical Physics Letters , 2020, 754, 137719.
2019
Wen Xin Wu, Meili Liu, Hui Wang, Wei Jun Jin. A Simple Rotor Guest Molecule Mediates the Formation of Cage or Channel Structures of Halogen-Bonding Host Cocrystals. Crysta Growth Design , 2019, 19(8), 4378-4384.
Jia Tu, Chun Kou, Meili Liu, Hao Lu, Yahui Liu, Hongwei Tan, Wenhua Li, Zhishan Bo. The preparation of Ag3BiBr6 films and their preliminary use for solution processed photovoltaics. SN Applied Sciences , 2019, 1, 1-7.
2018
Zhen Wei, Meili Liu, Zijian Zhang, Wenqing Yao, Hongwei Tan, Yongfa Zhu*. Efficient visible-light-driven selective oxygen reduction to hydrogen peroxide by oxygen-enriched graphitic carbon nitride polymers. Energy & Environmental Science , 2018, 11, 2581-2589.
2015
Manman Guo, Meili Liu, Wei Zhao, Yue Xia, Wei Huang, Zelin Li*. Rapid fabrication of SERS substrate and superhydrophobic surface with different micro/nano-structures by electrochemical shaping of smooth Cu surface. Applied Surface Science , 2015, 353, 1277-1284.
L. Gan, J. Wu, Meili Liu, Hongyun He*. Synthesis，Characterization of Heteroatomic Fe-Co-β Zeolite and Catalytic Performance on the Oxidation of Phenylethylene Journal of Natural Science of Hunan Normal University , 2015, 03, 008.

GRANT ACTIVITIES

Principal Investigator

  • National Science Foundation (NSF) in advanced computing infrastructure of the United States: Molecular Mechanisms and Energetics of Calcium Aluminosilicate Glass Dissolution. Grant No. CIV240003, Award: ACCESS Credits of 1,500,000.0, Apr. 2024 – Apr. 2025. (Award)
  • Hunan Province Department of Education of China: Catalysis of Nanomolecular Zeolite. Grant No. 201410542011, Award: ￥2,0000 ($ 3000). May. 2013 – May. 2015. (End)


    • Co-PI

  • Department of Energy (DOE) of the United States: Towards Net-Zero Carbon Asphalt Pavement Using Bio-oil and Biochar with Balanced Engineering and Environmental Performance. Control number: 3219-1655. $ 1, 100, 000, 01/2025-06/2026. (Pending)


    • Key Personnel

  • United States Department of Agriculture (USDA): Towards Carbon-Neutral Asphalt Pavement: Value-Added Application of Biochars from Woody Biomass and Other Agro-Wastes. Control number: 3219-1655. $ 999,996. 01/10/2024-30/09/2027. (Award)
  • University of Miami (UM). Low-Footprint Nano-Biochar ZT-CFRP Composites for Wind Turbine Blade Applications. Control number: 3387-2813. $3,212,705. 01/06/2025-31/05/2028. (Pending)


    • Participant

  • National Science Foundation (NSF) of the United States: Reactive and Non-Reactive Force Field Design Guided by Advances in Energy Decomposition Analysis. (Grant No. 1665315; Award: $ 776,552.00; Aug. 2017 – Jul. 2020; PI: Prof. Teresa Head-Gordon; Prof. Martin Head-Gordon)
  • The National Institutes of Health (NIH): The development of machine learning methods. (Grant No. 5U01GM121667; PI: Prof. Teresa Head-Gordon.)
  • The National Institutes of Health (NIH): The pi-contact application. (Grant No. 5R01GM127627; PI: Prof. Teresa Head-Gordon.)
  • The U.S. Department of Energy's Office of Science: The Science User Facility at the Energy Research Scientific Computing Center. (Contract No. ED-AC02-05CH11231. PI: Prof. Teresa Head-Gordon.)
  • National Natural Science Foundation of China: Theoretical Study on the Microscopic Mechanism of Water Oxidation Catalyzed by the Oxygen-Evolving Complex of Photosystem II. (Grant No. 21571019, Award: $ 91,436.15; Jan. 2016 – Dec. 2019; PI: Prof. Guangju Chen.)
  • National Natural Science Foundation of China: Theoretical Study on the Regulation of Enzyme Protein Function and Activity Mechanism by Ordered Water Molecular Network. (Grant No. 21571019; Award: $ 91,436.15; Jan. 2016 – Dec. 2019; PI: Prof. Hongwei Tan.)
  • National Natural Science Foundation of China: Molecular Dynamics Simulation Study on the Fusion and Controllable Switching Mechanisms of Protein Molecular Conformation. (Grant No. 21573020; Award: $ 91,436.15; Jan. 2016 – Dec. 2019; PI: Prof. Guangju Chen.)

    • ORAL PRESTATION & POSTER

  • Catalytic Mechanism of Protein Post-Translational Modification Enzymes and Molecular Dynamics Simulation of Folding Proteins. University of California San Francisco, 2023, Nov. 13.
  • Development of Many-Body Polarizable Force Field for Metal/Halide Ions: An ALMOEDA Guide Approach. The Bay Area Theoretical Chemistry 2021, CA, USA 2021.
  • Mechanistic insights of adenine promoted activity of low-molecule tyrosine phosphatase: An ONIOM study. Theoretical and Computational Biology: From Molecules to Systems Conference. Songshan Lake Material Laboratory Macao-Hong Kong Interdisciplinary Science Center. Guangzhou, China. 2019, Aug.
  • Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses. Department of Electrical and Computer Engineering seminar. FL, USA, University of Miami, 2023, Mar. 24.
  • Insights from molecular dynamics into the chemistry-structure relationships of calcium aluminosilicate glasses. Research day, FL, USA, University of Miami, 2023, Mar. 21.
  • Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interaction Protein Enzyme HYPE. FL, USA, University of Miami, 2022, Feb. 24.
  • Achieving Net-Zero Carbon Asphalt Pavements with Biochar: Integrating Experiments and Computations for Engineering and Environmental Optimization. FL, USA, University of Miami, 2024, Nov. 8.

    • Conference Abstract

    Meili Liu. 20XX. XXXXXX.