Computational strategies for protein conformational ensemble detection

Atılgan, Ali Rana and Atılgan, Canan (2022) Computational strategies for protein conformational ensemble detection. Current Opinion in Structural Biology, 72 . pp. 79-87. ISSN 0959-440X (Print) 1879-033X (Online)

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Protein function is constrained by the three-dimensional structure but is delineated by its dynamics. This framework must satisfy specificity of function along with adaptability to changing environments and evolvability under external constraints. The accessibility of the available regions of the energy landscape for a set of conditions and shifts in the populations upon their modulation have effects propagating across scales, from biomolecular interactions, to organisms, to populations. Developing the ability to detect and juggle protein conformations supplemented by a physics-based understanding has implications for not only in vivo problems but also for resistance impeding drug discovery and bionano-sensor design.
Item Type: Article
Uncontrolled Keywords: Allostery; Cryptic sites; Dynamical landscapes; Efficient computational protein models; Protein design
Divisions: Faculty of Engineering and Natural Sciences
Depositing User: Ali Rana Atılgan
Date Deposited: 28 Aug 2022 17:45
Last Modified: 28 Aug 2022 17:45

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