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Volume 64Issue 20

October 28, 2024

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ASAP Articles are edited and published online ahead of issue. See all articles.

Announcements

Call for Papers

Editing DNA and RNA through Computations

This Virtual Special Issue will offer a computational journey through the field of nucleic acid processing and editing. Submit your manuscript for consideration by November 30th, 2024.

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Call for Papers

Harnessing the Power of Large Language Model-Based Chatbots for Scientific Discovery

This Virtual Special Issue will foster further discussion on appropriate applications of Chatbots in the chemical, pharmaceutical, material, and biological sciences. Submit your manuscript by March 1st, 2025.

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Call for Papers

Modeling Reactions from Chemical Theories to Machine Learning

This Virtual Special Issue will spotlight remarkable advancements in theoretical and computational modeling of chemical reactions. Submit your manuscript by October 1, 2024.

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Featured Content

Recent highlights from the journal.

alphafold2 in molecular discovery

Virtual Issue

AlphaFold2 in Molecular Discovery

Since its inception, AlphaFold2 (AF2) has revolutionized how scientists predict the structure of proteins. This Virtual Issue highlights how AF2 is used in computational chemistry for myriad applications ranging from drug discovery to predicting protein functions.

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Virtual Issue

Open-Source Software to Propel Computational Chemistry

This collection highlights recent articles on Open-Source Software published by Journal of Chemical Information and Modeling and Journal of Chemical Theory and Computation.

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Rendering from the crystal structure of a druglike inhibitor bound to a protein

Collection

Applications of Free-Energy Calculations to Biomolecular Processes

The calculation of accurate free energies lies at the core of investigating biomolecular processes such as protein-ligand binding, protein-antibody interactions, enzymatic reactions, and solvation by means of computer simulations. This collection assembles excellent examples of insight gained from free energy calculations.

Journal of Chemical Information and Modeling is a Transformative Journal

Journal of Chemical Information and Modeling has been certified as a transformative journal by cOAlition S, committing to a transition to 100% open access in the future. If your research funder has signed Plan S, your open access charges may be covered by your funder through December 31, 2024. Please visit the ACS Open Science website for more information.

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