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

Vol. 7 No. 3 (2025)

open access

Published: 2025-09-03

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

https://doi.org/10.4208/cicc.2025.97.01
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2483 322
Computational Investigation into the Enzyme-Catalyzed [4+2] Cycloaddition of Decatromicin

Wenhao Gu, John Z. H. Zhang

190-201

https://doi.org/10.4208/cicc.2025.133.01
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2469 317
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

https://doi.org/10.4208/cicc.2025.85.02
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2453 339
From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems

Arif Ullah

209-216

https://doi.org/10.4208/cicc.2025.87.01
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2461 325
Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

Hao Zeng, Xiang Sun

217-225

https://doi.org/10.4208/cicc.2025.152.01
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2445 364
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

https://doi.org/10.4208/cicc.2025.217.01
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2541 352
Machine Learning Force Fields for Predicting Thermodynamic Properties of PA6T/6I Copolymers

Yingwei Xie, Lele Wei, Jin Wen

264-273

https://doi.org/10.4208/cicc.2025.120.01
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2495 363

Review

Recent Progress of Machine Learning on Organic Optoelectronic Materials

Jinglei Fu, Shichen Zhang, Xiaoyan Zheng

181-189

https://doi.org/10.4208/cicc.2025.126.02
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2611 14
Recent Progress in Autonomous Laboratories for Chemical Synthesis

Zhenyu Jiang, Yubang Liu, Zhuofeng Ke

226-242

https://doi.org/10.4208/cicc.2025.90.03
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2548 366
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

https://doi.org/10.4208/cicc.2025.196.01
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2489 343