Publications

S. Kumar, Z. Tang, S. Saito. Dynamic slowdown and spatial correlations in viscous silica melt: Perspectives from dynamic disorder. The Journal of Chemical Physics, (2025), Link

Z. Zhang, Z. Tang, Y. Kobayashi, H. Ito, S. Okazaki. Microscopic mechanism of accelerated aging in swollen polylactic acid by water: Tensile test experiments and molecular dynamics calculations. Polymer, (2025), Link

K. Fujimoto, H. Ishikawa, Z. Tang, S. Okazaki. All-atom molecular dynamics study of the impact fracture of glassy polymers. III: Compressive fracture of PC and PMMA. Polymer, (2023), Link

Y. Andoh, S. Ichikawa; T. Sakashita, K. Fujimoto,  N. Yoshii, T. Nagai, Z. Tang, S. Okazaki. An exa-scale high-performance molecular dynamics simulation program: MODYLAS. The Journal of Chemical Physics, (2023), Link

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Poster, "A study on the dynamic slowdown of a fragile supercooled liquid", The 19th Annual meeting of Japan Society for Molecular Science, Hiroshima, Japan, 2025

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

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

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

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

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

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

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

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

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

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

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

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