Conformational Design plays a key role in the medicinal chemistry of small molecule drug candidates. The emergence of generative AI models to assist molecular design and free-energy-perturbation ...
In a study published in Nature Communications, researchers at the University of Wisconsin–Madison introduced a deep learning method capable of automatically identifying transition states in protein ...
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Low-symmetry coordination cages enable sensitive recognition and selective enrichment of higher fullerene isomers
Molecular recognition and binding are fundamental to biological systems, which is exemplified by the specificity between enzymes and substrates. Drawing inspiration from these complex natural ...
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