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Wiley Interdisciplinary Reviews-Computational Molecular Science

IF27
论文数24
被引数9
期刊论文 24
发表时间
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Toward Predictive Modeling of Layered‐Oxide Cathodes in Na‐Ion Batteries钠离子电池层状氧化物正极材料的预测建模研究
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-11-02
delete0
deleteOAAI
deleteArianna Massaro; Aniello Langella; Francesca Fasulo; Adriana Pecoraro; Ana B. Muñoz‐García; Michele Pavone
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A Perspective on Advancing SAS ‐Restrained MD for Lipid Membranes关于推进SAS-Restrained MD在脂质膜中的应用前景
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-10-18
delete0
deleteOAAI
deleteDiane Lima; Daniel L. Z. Caetano; Luiz F. C. Rodrigues; Vinicius F. dos Santos; Michele Cascella; Rosangela Itri; Thereza A. Soares
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The Shape of No Escape: Membrane Self-Organization Under Confinement无处可逃的形状：受限条件下膜的自组织
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-28
delete0
deleteOAAI
deleteLuis Segundo Mayorga; Maria Laura Mascotti; Diego Masone
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The Dynamic Theozyme Model: A New Strategy for the Study of Enzyme Catalysis动态理论酶模型：酶催化研究的新策略
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-28
delete0
PREAI
deleteXin Wang; Yunqing Gao; Yinghan Chen; Hongwei Chen; Xu Gao; K. N. Houk; Yong Liang
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Integrative Computational Strategies for Dynamic GPCR Landscapes: From Conformational Mechanisms to Drug Design整合计算策略用于动态GPCR景观：从构象机制到药物设计
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-28
delete0
PREAI
deleteJieying Zang; Shihang Wang; Kai Xu; Xinke Zhan; Yanan Tian; Xiaojun Yao; Huanxiang Liu
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The Algorithm Question: When Architectural Complexity Meets Biological Reality in Antimicrobial Peptide Prediction算法问题：当建筑复杂性遇到抗菌肽预测的生物现实时
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-21
delete0
PREAI
deleteXingwen Long; Yikun Lin; Jiajing Xie; Jingyan Wang; Xuan Wei; Lifang Wei; Zixin Deng; Jiangtao Gao
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EGNN-Based Generative Models for 3D Molecular GenerationEGNN为基础的3D分子生成生成模型
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-07
delete0
PREAI
deleteSiliang Chen; Daihan Wang; Zhaoping Pan; Guobo Li; Gu He
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Deep Learning for Protein Modeling: From Single Structure to Bound Complex and Thermodynamic Ensemble, With a Focus on Architectural Design深度学习用于蛋白质建模：从单一结构到结合复合物和热力学集合，重点在于架构设计
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-01
delete0
deleteOAAI
deleteDaniele Angioletti; Matteo Carli; Marco Nobile; Vittorio Limongelli
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Machine Learning-Aided Small-Molecule Virtual Screening: Recent Advances and Future Perspectives机器学习辅助的小分子虚拟筛选: 最新进展和未来展望
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-01
delete0
PREAI
deleteYifei Wang; Nupur Bansal; Shiyun Wa; Simone Sciabola; Ye Wang
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The Role of Knowledge Representation & Reasoning in Deciphering Chemical Complexity知识表示和推理在破译化学复杂性中的作用
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-01
delete0
PREAI
deleteJosé Ferraz-Caetano; Filipe Teixeira; M. Natália D. S. Cordeiro
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Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation分子激发态的混合量子-经典动力学：可靠性、可扩展性和表示
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-07-27
delete0
deleteOAAI
deleteRafael S. Mattos; Mario Barbatti
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RINRUS: A Toolkit for the Construction of Reproducible and Reliable QM-Cluster Models of Enzyme Active SitesRINRUS：用于构建可复现和可靠酶活性位点QM-Cluster模型的工具包
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-07-27
delete0
PREAI
deleteDominique A. Wappett; Qianyi Cheng; Thomas J. Summers; Taylor J. Santaloci; Donatus A. Agbaglo; Tejaskumar A. Suhagia; Manuel Palma Banos; Nathan J. DeYonker
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From Collinear to Noncollinear Spin Density Functionals: The Multicollinear Approach
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-28
delete0
PREAI
deleteWang, Tai; Pu, Zhichen; Li, Hao; Sun, Qiming; Gao, Yi Qin; Xiao, Yunlong
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Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-19
delete0
PREAI
deleteLi, Shi; Du, Hongyan; Zhang, Hui; Zhang, Xujun; Ye, Yuanyi; Shen, Chao; Hou, Tingjun; Pan, Peichen
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Fragme∧t: An Open-Source Framework for Multiscale Quantum Chemistry Based on FragmentationFragment：一种基于片段化的多尺度量子化学开源框架
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-01
delete0
deleteOAAI
deleteBroderick, Dustin R.; Bowling, Paige E.; Brandt, Chance; Childress, Sigrun; Shockey, Joshua; Higley, Jonah; Dickerson, Haden; Ahmed, Syed Sharique; Herbert, John M.
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Coarse-Grained Modeling of Electrostatic Interactions in Chromatin染色质中静电相互作用的大粒度建模
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-25
delete0
PREAI
deleteKorolev, Nikolay; Sun, Tiedong; Lyubartsev, Alexander P.; Nordenskiold, Lars
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Principal Component Analysis of Molecular Dynamic Trajectories: Concepts, Tools, and Applications分子动力学轨迹的主成分分析：概念、工具和应用
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-24
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deleteRoccatano, Danilo
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From Feature-Based Chemical Similarity to Chemical Language Models-A Paradigm Shift in Computer-Aided Molecular Design and Property Predictions从基于特征的化学相似性到化学语言模型——计算机辅助分子设计与性质预测领域的一场范式转变
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-12
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deleteBanerjee, Arkaprava; Kar, Supratik; Roy, Kunal; Patlewicz, Grace; Shah, Imran; Karamertzanis, Panagiotis G.; Gini, Giuseppina; Benfenati, Emilio
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Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight可解释人工智能在药物发现中的应用：连接预测能力与机制洞察
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-27
delete3
deleteOAAI
deleteLavecchia, Antonio
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Predictive Approaches for 3D-Printing: Methods and Approaches for Polymeric Materials3D打印的预测方法：聚合物材料的方法与途径
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-25
delete1
deleteOAAI
deleteCooley, Isabel; Wang, Weiling; Kozyrev, Vladimir; Wildman, Ricky D.; Johnston, Blair F.; Croft, Anna K.
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