Understanding Protein Dynamics, Binding and Allostery for Drug Design

Conformational flexibility underlies biomolecular binding phenomena between proteins and their partners, varying from small ligands to DNA/RNA and other proteins. At the same time, protein dynamics and conformational transitions govern allosteric communication between distinct sites, which is central for the regulation of protein function, signal transduction and current approaches in drug discovery. Computational modeling and simulations at hierarchical levels of complexity have become requisite for unraveling the link between protein structure, dynamics and function, as well as toward understanding the ways of target-based drug discovery. In this pursuit, bioinformatics and evolutionary analysis also provide crucial information on conservation, coevolution and evolutionary rates. It is, thus, apparent that an integrated approach bringing together different computational and experimental techniques will provide more comprehensive and mechanistic insights on protein conformational dynamics and function.

This Research Topic will focus on the current advances in computational biology towards elucidating protein dynamics, binding and allostery. It will cover diverse computational approaches and their applications in drug discovery, such as:

• Multiscale simulations
• Graph theory and elastic network models
• Conformational sampling methods
• Bioinformatics methods and tools
• Artificial intelligence techniques
• Supramolecular modeling
• Structure-based docking and drug design