New Views of Allostery

This special issue will cover recent advances in the modeling and understanding of allostery, the structural and dynamical coupling between distant sites of a biological macromolecule. While this topic has a long history, the past decade has seen revolutionary changes in our understanding of the scope and nature of allosteric interactions. This special issue would include new theoretical models of allostery addressing how local deformation in the floppy and disordered mechanical network coordinates to create long-range coupled response and functionality of the system, and computational methods for the identification and mapping of allosteric networks, as well as novel experimental approaches to study allosteric mechanisms, including time-resolved and single-molecule studies. The special issue will also involve, for example, approaches to engineering allosteric regulation to enhance function and facilitate the design of sensors and drugs, allostery and the function of molecular machines (natural and synthetic) and protein complexes (conformational spread), the design of synthetic chemical networks that use allostery in feedback mechanisms, directed evolution of allostery employing enhanced sampling, Markov state models and machine-learning. This special issue will explore the most recent advances in elucidating the molecular mechanisms underlying allostery as well as a broad range of applications involving molecular systems.