Berlin 2018 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 12: Focus Session: Statistical Physics-Based Methods in Molecular Evolution - organized by Alexander Schug and Martin Weigt (joint session BP/DY)

DY 12.4: Vortrag

Montag, 12. März 2018, 16:00–16:15, H 2013

Architecture of allosteric materials — Carolina Brito¹, Solange Flatt², •Riccardo Ravasio², Matthieu Wyart², and Le Yan³ — ¹Universidad Federal do Rio Grande do Sul, CP 15051, 91501-970 Porto Alegre RS, Brazil — ²Ecole Polytechnique Federale de Lausanne, CH-1015, Lausanne, Switzerland — ³Kavli Institute for Theoretical Physics, Santa Barbara, CA 93106, USA

Allosteric proteins transmit a mechanical signal induced by binding a ligand. However, understanding the nature of the information transmitted and the architectures optimising such transmission remains a challenge. We show using an in-silico evolution scheme and theoretical arguments that architectures optimised to be cooperative, which propagate efficiently energy, qualitatively differ from previously investigated materials optimised 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 nearly displaying a mechanism, i.e. an extended zero mode with a predicted optimal frequency. Overall, our approach leads to a natural explanation for several observations in allosteric proteins, and suggests a path to discover new ones. On this line, we study the extended soft modes of hessians defined from 46 couples of proteins for which the active and inactive structures are available and compare them with the aforementioned principle. Moreover, the set of architectures that are evolved through the in-silico scheme defines a well controlled ground where to benchmark the results of co-evolutionary methods, usually applied to protein sequences.