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

Rebecca Strawn, Thomas Stockner, Milan Melichercik, Lihua Jin, Wei Feng Xue, Jannette Carey, Rüdiger Ettrich

Research output: Chapter in Book/Report/Conference proceedingChapter

7 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationMethods in Enzymology
PublisherAcademic Press Inc.
Pages151-188
Number of pages38
DOIs
StatePublished - 2011

Publication series

NameMethods in Enzymology
Volume492
ISSN (Print)0076-6879

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Molecular Biology

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    Strawn, R., Stockner, T., Melichercik, M., Jin, L., Xue, W. F., Carey, J., & Ettrich, R. (2011). Synergy of molecular dynamics and isothermal titration calorimetry in studies of allostery. In Methods in Enzymology (pp. 151-188). (Methods in Enzymology; Vol. 492). Academic Press Inc.. https://doi.org/10.1016/B978-0-12-381268-1.00017-3