UMMS Affiliation

Program in Bioinformatics and Integrative Biology

Date

2-16-2017

Document Type

Article

Disciplines

Bioinformatics | Biophysics | Computational Biology | Enzymes and Coenzymes | Structural Biology

Abstract

PATH algorithms for identifying conformational transition states provide computational parameters-time to the transition state, conformational free energy differences, and transition state activation energies-for comparison to experimental data and can be carried out sufficiently rapidly to use in the "high throughput" mode. These advantages are especially useful for interpreting results from combinatorial mutagenesis experiments. This report updates the previously published algorithm with enhancements that improve correlations between PATH convergence parameters derived from virtual variant structures generated by RosettaBackrub and previously published kinetic data for a complete, four-way combinatorial mutagenesis of a conformational switch in Tryptophanyl-tRNA synthetase.

Rights and Permissions

Copyright © 2017 Author(s). Citation: Struct Dyn. 2017 Feb 16;4(3):032103. doi: 10.1063/1.4976142. eCollection 2017 May. Link to article on publisher's site

Related Resources

Link to Article in PubMed

Keywords

Conformational dynamics, Crystal structure, Free energy, Proteins, Macromolecular conformation

Journal Title

Structural dynamics (Melville, N.Y.)

PubMed ID

28289692

Creative Commons License

Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.

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