Nature achieves differentiation of specific and nonspecific binding in molecular interactions
through precise control of biomolecules in space and time. Artificial systems such as …

AlphaFold has burst into our lives. A powerful algorithm that underscores the strength of
biological sequence data and artificial intelligence (AI). AlphaFold has appended projects …

Dramatic advances in protein structure prediction have sparked debate as to whether the
problem of predicting structure from sequence is solved or not. Here, I argue that AlphaFold2 …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

Recognition of the natural abundance and functional importance of intrinsically disordered
proteins (IDPs), and protein hybrids that contain both intrinsically disordered protein regions …

RNAs fold into 3D structures that range from simple helical elements to complex tertiary
structures and quaternary ribonucleoprotein assemblies. The functions of many regulatory …

The term B-factor, sometimes called the Debye–Waller factor, temperature factor, or atomic
displacement parameter, is used in protein crystallography to describe the attenuation of X …

Molecular recognition, which is the process of biological macromolecules interacting with
each other or various small molecules with a high specificity and affinity to form a specific …

Deep generative models are increasingly powerful tools for the in silico design of novel
proteins. Recently, a family of generative models called diffusion models has demonstrated …

Hydrogels are highly water-swollen molecular networks that are ideal platforms to create
tissue mimetics owing to their vast and tunable properties. As such, hydrogels are promising …