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Volume 65Issue 5

March 10, 2025

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

Announcements

Call for Papers

This Special Issue will highlight developments in Chemical Compound Space Exploration using Multiscale High-Throughput Screening and Machine Learning

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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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Read the Virtual Issue

protein design and prediction

Collection

Protein Design and Prediction

We celebrate the 2024 Nobel Prize in Chemistry with research focused on new concepts, tools, and applications of protein design and structure prediction.

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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.

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