Principles for optimal cooperativity in allosteric materials

Abstract

Allosteric proteins transmit a mechanical signal induced by binding a ligand. However, understanding the nature of the information transmitted and the architectures optimizing such transmission remains a challenge. Here we show using an {\it in-silico} evolution scheme and theoretical arguments that architectures optimized to be cooperative, which propagate efficiently energy, {qualitatively} differ from previously investigated materials optimized to propagate strain. Although we observe a large diversity of functioning cooperative architectures (including shear, hinge and twist designs), they all obey the same principle {of displaying a {\it mechanism}, i.e. an extended {soft} mode}. We show that its optimal frequency decreases with the spatial extension $L$ of the system as $L^{-d/2}$, where $d$ is the spatial dimension. For these optimal designs, cooperativity decays logarithmically with $L$ for $d=2$ and does not decay for $d=3$. Overall our approach leads to a natural explanation for several observations in allosteric proteins, and { indicates an experimental path to test if allosteric proteins lie close to optimality}.

11 pages, 9 figures in the main text, 9 pages 9 figures in the supplemental material

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