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Wiley Interdisciplinary Reviews-Computational Molecular Science

IF27
Papers22
Citations
Journal Papers 22
Publication Date
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The Shape of No Escape: Membrane Self-Organization Under Confinement
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
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
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
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-21
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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 Generation
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-07
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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
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
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
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-09-01
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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
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-07-27
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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 Sites
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 Fragmentation
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-01
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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
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-25
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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
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-24
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deleteOAAI
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
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
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-27
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deleteOAAI
deleteLavecchia, Antonio
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Predictive Approaches for 3D-Printing: Methods and Approaches for Polymeric Materials
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-25
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deleteOAAI
deleteCooley, Isabel; Wang, Weiling; Kozyrev, Vladimir; Wildman, Ricky D.; Johnston, Blair F.; Croft, Anna K.
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Multistate Density Functional Theory: Theory, Methods, and Applications
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-18
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deleteOAAI
deleteLu, Yangyi; Gao, Jiali
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Large Language Models for Heterogeneous Catalysis
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-18
delete0
PREAI
deleteYao, Yiwen; Zhu, Jinbo; Liu, Yan; Ren, Guanpeng; Li, Xiao-Yan; Ou, Pengfei
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