Articles

• Evaluating Nirmatrelvir Resistance in SARS-CoV-2 Main Protease: A Comparison Between MM/PBSA and Free Energy Perturbation

  Xiaoxiao Lyu, Ye Mei

  171-180

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• Recent Progress of Machine Learning on Organic Optoelectronic Materials

  Jinglei Fu, Shichen Zhang, Xiaoyan Zheng

  181-189

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• Computational Investigation into the Enzyme-Catalyzed [4+2] Cycloaddition of Decatromicin

  Wenhao Gu, John Z. H. Zhang

  190-201

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• Insights into the Stability and Photophysical Properties of Expanded Porphyrins Through Theoretical Calculation

  Wei Wei, Zeng-Xia Zhao, Xiao-Li Sun, Xi Chen, Bin Hu, Wei Li

  202-208

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• From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems

  Arif Ullah

  209-216

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

  Hao Zeng, Xiang Sun

  217-225

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• Recent Progress in Autonomous Laboratories for Chemical Synthesis

  Zhenyu Jiang, Yubang Liu, Zhuofeng Ke

  226-242

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

  Zihan He, Liangxu Xie, Binbin Xie, Lin Shen

  243-248

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• Computational Mechanistic Insights into Non-Cubane Iron-Sulfur Cluster-Dependent Enzymes with [2Fe–2S] and [4Fe–4S] Cores: A Review

  Zehan Ma, Shilu Chen

  249-263

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

  Yingwei Xie, Lele Wei, Jin Wen

  264-273

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