Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly

Alberstein, Robert; Suzuki, Yuta; Paesani, Francesco; Tezcan, F. Akif

doi:10.1038/s41557-018-0053-4

Title: Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly

Journal Article · Mon Apr 30 00:00:00 EDT 2018 · Nature Chemistry

DOI:https://doi.org/10.1038/s41557-018-0053-4· OSTI ID:1507492

^[1]; Suzuki, Yuta ^[1]; Paesani, Francesco ^[1];

^[1]

Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry

De novo design and construction of stimuli-responsive protein assemblies that predictably switch between discrete conformational states remains an essential but highly challenging goal in biomolecular design. We previously reported synthetic, two dimensional protein lattices self-assembled via disulfide bonding interactions, which endows them with a unique capacity to undergo coherent conformational changes without losing crystalline order. Here, we carried out all-atom molecular dynamics simulations to map the free-energy landscape of these lattices, validated this landscape through extensive structural characterization by electron microscopy and established that it is predominantly governed by solvent reorganization entropy. Subsequent redesign of the protein surface with conditionally repulsive electrostatic interactions enabled us to predictably perturb the free-energy landscape and obtain a new protein lattice whose conformational dynamics can be chemically and mechanically toggled between three different states with varying porosities and molecular densities.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: SC0003844; CHE-1453204; T32-GM08326

OSTI ID:: 1507492

Journal Information:: Nature Chemistry, Vol. 10, Issue 7; ISSN 1755-4330

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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