Allosteric protein specific force field based on deep learning

Abstract

Allosteric is the most direct, rapid and efficient way of regulating protein function, ranging from the control of metabolic mechanisms to signal transduction pathways. Allosteric proteins have allosteric site and indirectly regulate the activity upon the binding this site. Dysregulations of allosteric systems are significantly associated with human diseases, such as Alzheimer’s disease, inflammation and diabetes. However, how to identify the allosteric site is still unsolved. Molecular dynamics (MD) simulations can sample diverse conformations that might help to display the hided allosteric site and rank allosteric binders.