Search Results

• 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

  2907 572 Pages:243-248

• Unraveling Li-Ion Solvation Dynamics in Ether-Based Electrolytes via High-Throughput Molecular Dynamics Simulations and Machine Learning

  Yicheng Gong, Weiwei Xie, Jun Chen

  2025-11-17

  2558 327 Pages:343-349

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

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2792 463 Pages:264-273

• 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

  1641 126 Pages:361-371

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

  Xingyu Song, Wenning Wang

  2025-11-21

  2227 454 Pages:350-360

• Breathing New Life into Classical Force Fields

  Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu

  2025-11-03

  3316 531 Pages:331-342

  

• Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

  Hao Zeng, Xiang Sun

  2025-09-03

  2798 576 Pages:217-225

• Optical Field Control of Ultrafast Dynamics in Complex Systems: Frontiers and Perspectives

  Luxiang Zhu, Haoyang Xu, Lei Niu, Jin Wen

  2026-02-15

  95 87 Pages:12-24

• First Theoretical Evidence of Blue-Shifted Energy Transfer in Bioluminescence

  Shuangqi Pi, Yanling Luo, Deping Hu, Ya-Jun Liu

  2025-03-05

  7426 504 Pages:61-70 Open-access

• Mechanism for the Inhibition of Dewetting in Polymer Thin Films by Interface Segregation of Single-Chain Nanoparticles

  Zhao Qian, Rui Shi, Zhongyuan Lu, Hujun Qian

  2025-03-05

  7501 527 Pages:42-49 Open-access