Search Results

• Therapeutic Potential and Mechanistic Insights of Sunflower Receptacles’ Essential Oil Against Gout: An In-Depth Molecular Study

  Kaiyu Wang, Xue Bai, Hengzheng Yang, Kaifeng Liu, Lu Han, Wannan Li, Weiwei Han

  2025-03-05

  7786 632 Pages:1-12 Open-access

• Comparison Between All-Atom and Coarse-Grained Dynamics Simulations for Predicting Mechanical Properties of Proteins

  Zihan He, Liangxu Xie, Binbin Xie, Lin Shen

  2025-09-03

  3097 784 Pages:243-248

• Photoinduced Symmetry-Breaking Charge Separation Dynamics of Perylene Diimide Dimers: A Nonadiabatic Dynamics Simulation

  Siyu Xiong, Meijie Jiang, Gaoyi Li, Xiangyang Liu

  2026-03-13

  466 154 Pages:83–96

  

• Adsorption of Some Pteridine-Based Compounds on Fe (110) Surface and Potential for Corrosion Inhibition: Quantum Computations Molecular Dynamics Simulations

  Ekemini Ituen, Godstime Chuwkudike, Ubong Essien, Bright Daniel, Prince Micheal, Adebola Oyeniran, Muhammad Oshafu, Aduanya David, Udoinyang Inyang

  2025-12-08

  1844 232 Pages:361-371

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7689 670 Pages:13-23 Open-access

• Combining All-Atom Molecular Dynamics Simulation and NMR to Analyze Conformational Ensemble of Intrinsically Disordered Proteins

  Xingyu Song, Wenning Wang

  2025-11-21

  2487 639 Pages:350-360

• Machine Learning Force Fields for Predicting Thermodynamic Properties of PA6T/6I Copolymers

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2971 586 Pages:264-273

• Theoretical Study on the Inhibition Mechanism of the Proteasome by Bortezomib

  Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei

  2025-12-12

  1689 283 Pages:372-381