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

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 …

The AlphaFold Protein Structure Database contains predicted structures for millions of
proteins. For the majority of human proteins that contain intrinsically disordered regions …

Motivation After the outstanding breakthrough of AlphaFold in predicting protein 3D models,
new questions appeared and remain unanswered. The ensemble nature of proteins, for …

The rule of five (Ro5), based on physicochemical profiles of phase II drugs, is consistent with
structural limitations in protein targets and the drug target ligands. Three of four parameters …

In the 1960s, Christian Anfinsen postulated that the unique three-dimensional structure of a
protein is determined by its amino acid sequence. This work laid the foundation for the …

Cellular deposition of protein aggregates, one of the hallmarks of neurodegeneration,
disrupts cellular functions and leads to neuronal death. Mutations, posttranslational …

Markov state models (MSMs) based on molecular dynamics (MD) simulations are routinely
employed to study protein folding, however, their application to functional conformational …

The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …