Academic Journal
Q1Wiley Interdisciplinary Reviews: Computational Molecular Science
About Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science is a scholarly journal published by John Wiley & Sons Inc.. SCImago 2025 places it in Q1 with an SJR of 4.842 and an H-index of 131.
Its listed coverage is 2011-2026 and its research categories include Biochemistry (Q1); Computational Mathematics (Q1); Computer Science Applications (Q1); Materials Chemistry (Q1); Physical and Theoretical Chemistry (Q1). The 2025 dataset reports 56 documents and 3898 citations across the latest three-year reporting window.
Wiley Interdisciplinary Reviews: Computational Molecular Science (WIREs CMS) is a prestigious, peer-reviewed scientific journal that serves as a comprehensive resource for researchers, academics, and professionals working at the intersection of chemistry, biology, physics, and computational science. Published by Wiley, this journal stands out for its interdisciplinary approach, offering in-depth, high-quality review articles that cover a wide spectrum of topics related to computational molecular science.
What is WIREs Computational Molecular Science?
Launched in 2011, WIREs Computational Molecular Science is part of the broader Wiley Interdisciplinary Reviews (WIREs) series, which aims to bridge the gap between disciplines by offering expert overviews and insights. The journal focuses on computational methods and their application in molecular science, including theoretical chemistry, quantum chemistry, molecular modeling, molecular dynamics, and bioinformatics.
It provides a platform for leading scientists to present state-of-the-art developments, emerging techniques, and significant challenges in the field. WIREs CMS is not a traditional research journal but rather a review journal, emphasizing scholarly reviews that summarize the current understanding of important topics.
Key Areas Covered
WIREs CMS covers a wide range of areas within computational molecular science, such as:
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Quantum mechanics and electronic structure
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Molecular mechanics and simulations
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Statistical thermodynamics
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Machine learning in molecular modeling
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Multiscale modeling techniques
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Computational drug design
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Systems biology and bioinformatics
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Software development and computational tools
By exploring both foundational concepts and cutting-edge innovations, the journal ensures that readers stay informed about the latest trends and technological advances.
Editorial Excellence and Impact
WIREs CMS boasts an internationally renowned editorial board composed of leading experts in computational chemistry and related disciplines. The journal follows a rigorous peer-review process to ensure the accuracy, clarity, and significance of each published article.
As of recent data, WIREs CMS holds a high impact factor, reflecting its influence and authority within the scientific community. It is widely cited and respected, making it a go-to resource for scientists, educators, and students seeking reliable information and insights.
Why Publish in WIREs CMS?
Authors choose WIREs CMS for its reputation, reach, and scholarly quality. Publishing in this journal offers:
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High visibility within the scientific and academic communities
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Association with a trusted and well-established publisher (Wiley)
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Contribution to the advancement of interdisciplinary science
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Opportunities to highlight emerging topics and technologies
Journal Metrics
Metrics can change by reporting year. Verify time-sensitive values with the publisher or indexing service.
Aims & Scope
Wiley Interdisciplinary Reviews: Computational Molecular Science (WIREs Computational Molecular Science or WIREs CMS) is a leading peer-reviewed journal that sits at the intersection of chemistry, physics, biology, and computer science. As part of Wiley's prestigious WIREs series, this journal provides in-depth reviews and critical analysis of current research trends in computational molecular science. Its interdisciplinary nature makes it a valuable resource for researchers, academicians, and professionals in the molecular sciences domain.
What Is the Journal's Focus?
The scope of WIREs Computational Molecular Science encompasses all aspects of computational techniques and their applications in molecular-level science. This includes the development, validation, and use of computational models and tools to understand molecular structures, properties, dynamics, and interactions. The journal publishes articles that cover both methodological advances and application-driven research.
Topics commonly covered include:
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Quantum chemistry and molecular electronic structure
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Classical and ab initio molecular dynamics
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Statistical mechanics and thermodynamics
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Multiscale modeling and simulation
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Machine learning in molecular science
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Computational spectroscopy
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Cheminformatics and bioinformatics
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Modeling of biomolecular systems
Why Is WIREs CMS Unique?
Unlike traditional journals, WIREs Computational Molecular Science specializes in comprehensive review articles rather than original research papers. These articles are authored by experts and offer in-depth insights into both foundational concepts and cutting-edge developments in the field. Each review is designed to be accessible yet authoritative, making it ideal for both newcomers and seasoned researchers.
The journal also supports interdisciplinary approaches. It encourages submissions that bridge gaps between chemistry, physics, biology, materials science, and computational methods, providing a truly integrative perspective.
Audience and Impact
The journal is targeted toward a broad audience including:
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Academic researchers in chemistry, biology, physics, and materials science
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Graduate and postgraduate students in molecular sciences
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Computational scientists and software developers in chemical and pharmaceutical industries
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Policy makers and educators interested in the advancement of molecular modeling
With a strong impact factor and a reputation for quality, WIREs CMS is frequently cited in top-tier journals. It’s indexed in major databases like Web of Science, Scopus, and PubMed, enhancing its visibility and reach.
Recent Research Articles
Latest publications matched automatically by ISSN.
Issue Information
2026-09 · DOI: 10.1002/wcms.70074EGNN ‐Based Generative Models for 3D Molecular Generation
Siliang Chen, Daihan Wang, Zhaoping Pan, Guobo Li et al.
2026-09 · DOI: 10.1002/wcms.70086Deep Learning for Protein Modeling: From Single Structure to Bound Complex and Thermodynamic Ensemble, With a Focus on Architectural Design
Daniele Angioletti, Matteo Carli, Marco Nobile, Vittorio Limongelli et al.
2026-09 · DOI: 10.1002/wcms.70082The Role of Knowledge Representation & Reasoning in Deciphering Chemical Complexity
José Ferraz‐Caetano, Filipe Teixeira, M. Natália D. S. Cordeiro
2026-09 · DOI: 10.1002/wcms.70085Machine Learning‐Aided Small‐Molecule Virtual Screening: Recent Advances and Future Perspectives
Yifei Wang, Nupur Bansal, Shiyun Wa, Simone Sciabola et al.
2026-09 · DOI: 10.1002/wcms.70084Integrative Computational Strategies for Dynamic GPCR Landscapes: From Conformational Mechanisms to Drug Design
Jieying Zang, Shihang Wang, Kai Xu, Xinke Zhan et al.
2026-05 · DOI: 10.1002/wcms.70083RINRUS : A Toolkit for the Construction of Reproducible and Reliable QM ‐Cluster Models of Enzyme Active Sites
Dominique A. Wappett, Qianyi Cheng, Thomas J. Summers, Taylor J. Santaloci et al.
2026-05 · DOI: 10.1002/wcms.70078The Shape of No Escape: Membrane Self‐Organization Under Confinement
Luis Segundo Mayorga, Maria Laura Mascotti, Diego Masone
2026-05 · DOI: 10.1002/wcms.70080The Dynamic Theozyme Model: A New Strategy for the Study of Enzyme Catalysis
Xin Wang, Yunqing Gao, Yinghan Chen, Hongwei Chen et al.
2026-05 · DOI: 10.1002/wcms.70081Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation
Rafael S. Mattos, Mario Barbatti
2026-05 · DOI: 10.1002/wcms.70079Issue Information
2026-05 · DOI: 10.1002/wcms.70073Machine Learning Toolkits and Frameworks for Materials Design
B. Moses Abraham, Yury Gogotsi
2026-03 · DOI: 10.1002/wcms.70067Issue Information
2026-03 · DOI: 10.1002/wcms.70068Formulation and Advancement of Hierarchically Correlated Orbital Functional Theory
Ting Zhang, Yi‐Fan Yao, Wenna Ai, Neil Qiang Su et al.
2026-03 · DOI: 10.1002/wcms.70070IMPACT Framework: Establishing Global Standards for Artificial Intelligence Implementation, Methodology, and Translation in Drug Discovery
Amit Gangwal, Antonio Lavecchia
2026-03 · DOI: 10.1002/wcms.70072eMap 2.0: A Web‐Based Platform for Identifying electron Transfer Pathways in Proteins and Protein Families
James R. Gayvert, Alyssa J. Kranc, Ruslan N. Tazhigulov, Ksenia B. Bravaya et al.
2026-03 · DOI: 10.1002/wcms.70071Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phase
Xiang Sun
2026-03 · DOI: 10.1002/wcms.70069Reviews
Community Reviews
Version History
April 22, 2025 at 9:46 am
April 22, 2025