Vol. 7 No. 3 (2025) | Communications in Computational Chemistry

Vol. 7 No. 3 (2025)

Articles

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

Xiaoxiao Lyu, Ye Mei
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2889 515 Pages:171-180
Computational Investigation into the Enzyme-Catalyzed [4+2] Cycloaddition of Decatromicin

Wenhao Gu, John Z. H. Zhang
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2784 415 Pages:190-201
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
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2759 440 Pages:202-208
From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems

Arif Ullah
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2782 446 Pages:209-216
Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

Hao Zeng, Xiang Sun
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2798 576 Pages:217-225
Comparison Between All-Atom and Coarse-Grained Dynamics Simulations for Predicting Mechanical Properties of Proteins

Zihan He, Liangxu Xie, Binbin Xie, Lin Shen
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2907 572 Pages:243-248
Machine Learning Force Fields for Predicting Thermodynamic Properties of PA6T/6I Copolymers

Yingwei Xie, Lele Wei, Jin Wen
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2792 463 Pages:264-273

Review

Recent Progress of Machine Learning on Organic Optoelectronic Materials

Jinglei Fu, Shichen Zhang, Xiaoyan Zheng
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2985 320 Pages:181-189
Recent Progress in Autonomous Laboratories for Chemical Synthesis

Zhenyu Jiang, Yubang Liu, Zhuofeng Ke
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3022 654 Pages:226-242
Computational Mechanistic Insights into Non-Cubane Iron-Sulfur Cluster-Dependent Enzymes with [2Fe–2S] and [4Fe–4S] Cores: A Review

Zehan Ma, Shilu Chen
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2787 487 Pages:249-263