Identifying the most reactive conformation of a molecule is a central challenge in computational chemistry, particularly when reactivity depends on subtle conformational effects. While most conformation search tools aim to find the lowest-energy stru...
Despite the value of molecular packing (MP) calculations in modeling the properties of organic crystals, its widespread adoption is hindered by the absence of a simple tool broadly accessible to non-specialists, and by the lack of reliability inheren...
Raman spectroscopy has become an important tool for biomedical analysis due to its ability to provide label-free, non-destructive molecular fingerprints of biological samples. However, existing deep learning approaches for classifying biological Rama...
Modern advances in artificial intelligence have accelerated the development of computational tools for protein–ligand structure prediction, yet their real-world performance remains uneven across receptor classes and ligand chemotypes. Recently...
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