Synergy of molecular dynamics and isothermal titration calorimetry in studies of allostery.

Strawn, Rebecca, Stockner, Thomas, Melichercik, Milan, Jin, Lihua, Xue, Wei-Feng, Carey, Jannette, Ettrich, Rüdiger (2011) Synergy of molecular dynamics and isothermal titration calorimetry in studies of allostery. Methods in Enzymology, 492 . pp. 151-88. ISSN 0076-6879. (doi:10.1016/B978-0-12-381268-1.00017-3) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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http://dx.doi.org/10.1016/B978-0-12-381268-1.00017...

Abstract

Despite decades of intensive study, allosteric effects have eluded an intellectually satisfying integrated understanding that includes a description of the reaction coordinate in terms of species distributions of structures and free energy levels in the conformational ensemble. This chapter illustrates a way to fill this gap by interpreting thermodynamic and structural results through the lens of molecular dynamics simulation analysis to link atomic-level detail with global response. In this synergistic approach molecular dynamics forms an integral part of a feedback loop of hypothesis, experimental design, and interpretation that conforms to the scientific method.

Item Type: Article
DOI/Identification number: 10.1016/B978-0-12-381268-1.00017-3
Subjects: Q Science
Q Science > QC Physics
Q Science > QD Chemistry
Q Science > QP Physiology (Living systems) > QP517 Biochemistry
Divisions: Faculties > Sciences > School of Biosciences
Depositing User: Wei-Feng Xue
Date Deposited: 11 Jun 2013 11:30 UTC
Last Modified: 29 May 2019 10:16 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/34230 (The current URI for this page, for reference purposes)
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