Publications

Peer-reviewed First-Author/Co-First Author/Co-Author Papers

  1. T. Ruzetov, R. Montes, J. Sun, S-H. Chen, Z. Tang, C.-E. A. Chang. Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes. Journal of Physical Chemistry A, (2022), Link

  2. Z. Tang, S. Okazaki. All-atomistic molecular dynamics study of the glass transition of amorphous polymers. Polymer. 254 (2022) 125044, Link

  3. Z. Tang, K. Fujimoto, S. Okazaki. A comparison of the brittle PMMA with the ductile PC on the elasticity and yielding from a molecular dynamics perspective. Polymer. 226 (2021) 123809, Link

  4. Z. Tang, K. Fujimoto, S. Okazaki. All-atom molecular dynamics study of impact fracture of glassy polymers. II: Microscopic origins of stresses in elasticity, yielding and strain hardening. Polymer .207 (2020) 122908, Link

  5. Z. Tang, S. H. Chen, C.-E. A. Chang. Transient States and Barriers from Molecular Simulations and the Milestoning Theory: Kinetics in LigandProtein Recognition and Compound Design. Journal of Chemical Theory and Computation, 2020, 16, 3, 1882-1895, Link

  6. K. Fujimoto, Z. Tang (Co-First Author), W. Shinoda, S. Okazaki. All-atom molecular dynamics study of impact fracture of glassy polymers. I: Molecular mechanism of brittleness of PMMA and ductility of PC. Polymer, 2019, 178, 121570, Link

  7. W. You, Z. Tang, and C.-E. A. Chang. Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed? Journal of Chemical Theory and Computation, 2019, 15, 2433-2443, Link

  8. W. Chen, L. Sun, Z. Tang, Z. A. Ali, B. M. Wong, C.-E. A. Chang. An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins. Catalysts, 2018, 8,51. Link

  9. Z. Tang, and C-E. A. Chang. Binding Thermodynamics and Kinetics Calculations Using Chemical Host and Guest: A Comprehensive Picture of Molecular Recognition. Journal of Chemical Theory and Computation, 2018, 12, e1005057, Link

  10. T. Cholko, W. Chen, Z. Tang (Co-First Author), and C-E. A. Chang. A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery. Journal of Computer-Aided Molecular Design, 2018, 32, 671-685, Link

  11. Z. Tang, and C-E. A. Chang. Systematic dissociation pathways searches guided by principal component modes. Journal of Chemical Theory and Computation, 2017, 13, 2230-2244. Link

  12. Z. Tang, C. C. Roberts, C.-E. A. Chang. Understanding ligand-receptor non-covalent binding kinetics using molecular modeling. Frontiers in Bioscience, 2017,Landmark, 22, 960-981. Link

  13. N. Miyata, Z. Tang, M. A. Conti, M. E.Johnson, C. J. Douglas, S. A. Hasson, R. Damoiseaux, C.-E. A. Chang, C. M. Koehler. Adaptation of a genetic screen reveals an inhibitor for mitochondrial protein import component Tim44. Journal of Biological Chemistry, 2017,5429-5442. Link

  14. Z. Tang, Q. Zhang, Y. Yin, C.-E. A. Chang. Facet Selectivity of Ligands on Silver Nanoplates: Molecular Mechanics Study. Journal of Physical Chemistry C, 2014, 118, 21589-21598. Link

Presentations/Posters

  1. Oral, 「全原子分子動力学シミュレーションによる非晶性高分子のガラス転移の分子論」, Molecular Simulation Symposium, Okayama, Japan, 2021

  2. Oral, "All-atomistic molecular dynamics study of the glass transition phenomenon of amorphous polymers", 70th Symposium on Macromolecules, Online, Japan, 2021

  3. Poster, "All-atom Molecular Dynamics Study of Impact Fracture of Glassy Polymers: On the Yielding Phenomenon", Materials Research Meeting 2019, Yokohama, Kanagawa, Japan, 2019

  4. Poster, 「非晶高分子の衝撃破壊に関する分子論的研究 II：分子論的解釈 」, "All-atom Molecular Dynamics Study of Impact Fracture of Glassy Polymers: On the Yielding Phenomenon", Molecular Simulation Symposium, Nagoya, Aichi, Japan, 2019

  5. Poster, "All-atom Molecular Dynamics Study of Impact Fracture of Glassy Polymers: On the Yielding Phenomenon", ICMS 2019, Jeju, Korea, 2019

  6. Oral, 「非晶高分子の衝撃破壊に関する分子論的研究 II：分子論的解釈 」, "Yielding at Sub-Micrometer Scale", The Society of Polymer Science, Japan, 68th Symposium on Macromolecules , Fukui, Japan, 2019

  7. Oral, 「非晶高分子の衝撃破壊に関する分子論的研究 II：分子論的解釈 」, "II: About Yielding", The Society of Polymer Science, Japan, Annual Conference, Osaka, Japan, 2019

  8. Poster, "An MD Study of Amorphous Polymer Undergoing Impact Destruction: On Molecular Mechanism", 28th Annual Meeting of MRS-J, Kitakyushu, Japan, 2018

  9. Oral, 「非晶高分子の衝撃破壊に関する分子論的研究 II：延性材料 ー PC 」, "An MD Study of Amorphous Polymer Undergoing Impact Destruction II: On Molecular Mechanism ", Molecular Simulation Symposium, Tsukuba, Ibaraki, Japan, 2018

  10. Poster, “Investigating Chemical Host-Guest Binding: Force Fields, Flexibility, Solvent and Configuration Entropy”, TheoChem 2016, San Diego, CA, US, 2016

  11. Poster, “Calculation of β-Cyclodextrin and Guest Binding Enthalpy and Entropy: From Thermodynamics to Kinetics”, ACS, San Diego, CA, US, 2016

  12. Poster, “Calculation of β-Cyclodextrin and Guest Binding Enthalpy and Entropy: From Thermodynamics to Kinetics”, PacifiChem 2015, Honolulu, Hawaii, US, 2015