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Sequence co-evolutionary information is a natural partner to minimally-frustrated models of biomolecular dynamics

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Item Type:Review
Title:Sequence co-evolutionary information is a natural partner to minimally-frustrated models of biomolecular dynamics
Creators Name:Noel, J.K. and Morcos, F. and Onuchic, J.N.
Abstract:Experimentally derived structural constraints have been crucial to the implementation of computational models of biomolecular dynamics. For example, not only does crystallography provide essential starting points for molecular simulations but also high-resolution structures permit for parameterization of simplified models. Since the energy landscapes for proteins and other biomolecules have been shown to be minimally frustrated and therefore funneled, these structure-based models have played a major role in understanding the mechanisms governing folding and many functions of these systems. Structural information, however, may be limited in many interesting cases. Recently, the statistical analysis of residue co-evolution in families of protein sequences has provided a complementary method of discovering residue-residue contact interactions involved in functional configurations. These functional configurations are often transient and difficult to capture experimentally. Thus, co-evolutionary information can be merged with that available for experimentally characterized low free-energy structures, in order to more fully capture the true underlying biomolecular energy landscape.
Keywords:Minimally Frustrated Models, Biomolecular Dynamics, Frustrated Protein Models, Protein Structure Model, X-Ray Crystallography, Nuclear Magnetic Resonance, Direct Coupling Analysis
Source:F1000 Research
Publisher:F1000 Research
Number:F1000 Faculty Rev
Page Range:106
Date:26 January 2016
Official Publication:https://doi.org/10.12688/f1000research.7186.1
PubMed:View item in PubMed

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