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    Selected Publications  
    Full  List of Publication: https://www.researchgate.net/profile/L_Gao2  
   

  1. Structural and thermodynamic properties of the bulk triglycerides and triglyceride/water mixture reproduced by a polarizable coarse-grained model, Ming Ma,  Junjie Song,  Yi Dong, Weihai Fang, and Lianghui Gao*, Phys. Chem. Chem. Phys. 25,10 (2023).

  2. How Alligator Immune Peptides Kill Gram-Negative Bacteria: A Lipid-Scrambling, Squeezing, and Extracting Mechanism Revealed by Theoretical Simulations, Xiangyuan Li,  Lei Fu,  Shan Zhang, Yipeng Wang, and Lianghui Gao*, Int. J. Mol. Sci. 24,13 (2023).

  3. Coarse-Grained Force Field for Polyethylene Oxide and Polyethylene Glycol Aqueous Solutions Based on a Polarizable Water Model, Junjie Song,  Ming Ma,  Yi Dong,  Mingwei Wan, Weihai Fang, and Lianghui Gao*, J. Chem. Theory Comput. 19,6 (2023).

  4. A Top‐down and Bottom‐up Combined Strategy for Parameterization of Coarse‐grained Force Fields for Phospholipids, Mingwei Wan,  Junjie Song,  Ying Yang, Weihai Fang, and Lianghui Gao*, Phys. Chem. Chem. Phys. 25,2 (2023).

  5. Thermodynamic Driving Forces for Divalent Cations Binding to Zwitterionic Phospholipid Membranes, Yi Dong,  Lei Fu,  Junjie Song,  Shan Zhang,  Xiangyuan Li,  Weihai Fang, Qiang Cui, and Lianghui Gao*, J. Phys. Chem. Lett. 13,48 (2022).

  6. Hydrophobicity Determines the Bacterial Killing Rate of α-Helical Antimicrobial Peptides and Influences the Bacterial Resistance Development, Minghui Zhang,  Jianhong Ouyang,  Lei Fu, Yipeng Wang* and Lianghui Gao*, J. Med. Chem. 65,21 (2022).

  7. Polymyxins Induce Lipid Scrambling and Disrupt the Homeostasis of Gram-Negative Bacteria Membrane, Lei Fu,  Xiangyuan Li,  Shan Zhang,  Yi Dong, Weihai Fang, and Lianghui Gao*, Biophys. J. 121,18 (2022).

  8. Structure and Formation Mechanism of Antimicrobial Peptides Temporin B- and L-Induced Tubular Membrane Protrusion, Shan Zhang, Ming Ma,  Zhuang Shao,  Jincheng Zhang,  Lei Fu,  Xiangyuan Li, Weihai Fang, and Lianghui Gao*, Int. J. Mol. Sci. 22,20 (2021).

  9. Development of Accurate Coarse-Grained Force Fields for Weakly Polar Groups by an Indirect Parameterization Strategy, Junjie Song,  Mingwei Wan,  Ying Yang, Lianghui Gao*, and Weihai Fang, Phys. Chem. Chem. Phys. 23,36 (2021).

  10. Development of Coarse-grained Force Field for Alcohols: an Efficient Meta-Multilinear Interpolation Parameterization Algorithm, Mingwei Wan,  Junjie Song,  Ying Yang, Lianghui Gao*, and Weihai Fang, Phys. Chem. Chem. Phys. 23,9 (2021).

  11. Polymyxin B Loosens Lipopolysaccharide Bilayer but Stiffens Phospholipid Bilayer, Lei Fu,  Mingwei Wan,  Shan Zhang, Lianghui Gao*, and Weihai Fang, Biophys. J. 118,1 (2020).

  12. Development of Coarse-Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm, Mingwei Wan,  Junjie Song,  Wenli Li, Lianghui Gao*, and Weihai Fang, J. Comput. Chem. 41,8 (2019).

  13. Peripheral Antimicrobial Peptide Gomesin Induces Membrane Protrusion, Folding, and Laceration, Shan Zhang,  Lei Fu,  Mingwei Wan,  Junjie Song Lianghui Gao*, and Weihai Fang, Langmuir 335,40 (2019).

  14. Peptide—Lipid Interaction Sites Affect Vesicles’ Responses to Antimicrobial Peptides, Yu Shi,  Mingwei Wan,  Lei Fu,  Shan Zhang,  Shiyuan Wang, Lianghui Gao*, and Weihai Fang, Biophys. J. 115,1 (2018).

  15. Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme, Mingwei Wan, Lianghui Gao*, and Weihai Fang, PLOS ONE 5, 0198049 ( 2018).

  16. Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics, Lianghui Gao*, Bin-bin Xie,  Weihai Fang, Chin. J. Chem. Phys. 31,12 (2018).

  17. Formation Mechanism and Properties of Polyelectrolyte Multilayer-Supported Lipid Bilayers: A Coarse-Grained Molecular Dynamics Study, Caixia Wen,  Mingwei Wan,  Xiaoxu Li,  Qiang He, Lianghui Gao*, and Weihai Fang, ACS Omega 2, 910 ( 2017).

  18. Self-assembly of gold nanorods coated with phospholipids: a coarse-grained molecular dynamics study，Mingwei Wan, Xiaoxu Li, Lianghui Gao*, and Weihai Fang，Nanotechnology 27, 465704 (2016).

  19. Dissipative Particle Dynamics Simulations for Phospholipid Membranes Based on a Four-To-One Coarse-Grained Mapping Scheme, Xiaoxu Li, Lianghui Gao*, and Weihai Fang, PLOS ONE 11, 0154568 (2016).

  20. Mechanism of Inhibition of Human Islet Amyloid Polypeptide-Induced Membrane Damage by a Small Organic Fluorogen，Xiaoxu Li, Minwei Wan, Lianghui Gao*, and Weihai Fang, Sci. Rep. 6, 21614 (2016).

  21.  Nanodomain Formation of Ganglioside GM1 in Lipid Membrane: Effects of Cholera Toxin-Mediated Cross-Linking, Huijiao Sun, Licui Chen, Lianghui Gao*, and Weihai Fang, Langmuir 31, 9105 (2015).

  22. Theoretical Insight into the Relationship between the Structures of Antimicrobial Peptides and Their Actions on Bacterial Membranes, Licui Chen, Xiaoxu Li, Lianghui Gao*, and Weihai Fang, J. Phys. Chem. B 119, 850 (2015).

  23.  Effects of Antimicrobial Peptide Revealed by Simulations: Translocation versus Membrane Corrugation, Licui Chen, Nana Jia, Lianghui Gao*, Weihai Fang, and L. Golubovic, Int. J. Mol. Sci. 14, 7932 (2013).

  24. The folding dynamics and infrared spectra of a photocleabaged tetrapeptide predicted by theoretical simulations, Tiantian Jiao, Lianghui Gao*, Xuebo Chen, and Weihai Fang, J. Phys. Chem. B 116, 14318 (2012).

  25. How the antimicrobial peptides kill bacteria: ational physics insights, Licui Chen, Lianghui Gao*, Weihai Fang, and L. Golubovic, Commun. Comput. Phys. 11, 709 (2012).

  26. Semi-bottom-up coarse graining of water based on microscopic simulations, Lianghui Gao* and W. Fang, J. Chem. Phys. 135, 184101 (2011).

  27. Self-Assembly of Lamellar Lipid-DNA Complexes Simulated by Explicit Solvent Counterion Model，Lianghui Gao*, Jun Cao, and Weihai Fang, J. Phys. Chem. B 114, 7261 (2010).

  28.   Theoretical Insight into the Photodegradation of a Disulfide Bridged Cyclic Tetrapeptide in Solution and Subsequent Fast Unfolding-Refolding Events,  Xuebo Chen, Lianghui Gao*, Weihai Fang, et al, J. Phys. Chem. B 114, 15 (2010).

  29. Communications: Self-energy and corresponding virial contribution of electrostatic interactions in dissipative particle dynamics: Simulations of cationic lipid bilayers, Lianghui Gao* and W. Fang, J. Chem. Phys. 132, 031102 (2010).