Allostery is an intrinsic dynamic phenomenon that underlies higher level long distance functional interactions in biological macromolecules. Molecular simulations coupled with Elastic Network Models (ENM) provide means to explore large conformational transitions in proteins. Relying on the early concepts and statistical mechanics of polymers by Flory, ENM gives an enhanced sampling ability to the molecular simulations by assuming elastic deformability of the structure with a harmonic model that can approximate the interatomic potential energy function. With the disclosed intrinsic dynamic modes of motion, time-delay correlation patterns of residue fluctuations reveal a plausible order in allosteric communication pathways as will be demonstrated with the exemplary cases of large complex biological systems.

Allosteric interactions in biological macromolecules

2019 Fall National Meeting

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