@inbook{247eb895cd124b3ab1db5373f77907ca,
title = "Synergy of molecular dynamics and isothermal titration calorimetry in studies of allostery",
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.",
author = "Rebecca Strawn and Thomas Stockner and Milan Melichercik and Lihua Jin and Xue, \{Wei Feng\} and Jannette Carey and R{\"u}diger Ettrich",
note = "Funding Information: Access to METACentrum supercomputing facilities was provided under the research intent MSM6383917201. We thank Curt Hillegas, Director of Research Computing at the Princeton University Office of Information Technology, for access to the high-performance computing center. We gratefully acknowledge support from the Ministry of Education, Youth and Sports of the Czech Republic (MSM6007665808, LC06010), Academy of Sciences of the Czech Republic (AVOZ60870520), Grant Agency of the Czech Republic (P207/10/1934 and 203/08/0114 to R.E.), and joint Czech - US National Science Foundation International Research Cooperation (INT03-09049 and OISE08-53423 to J.C., and ME09016 to R.E.).",
year = "2011",
doi = "10.1016/B978-0-12-381268-1.00017-3",
language = "English (US)",
series = "Methods in Enzymology",
publisher = "Academic Press Inc.",
pages = "151--188",
booktitle = "Methods in Enzymology",
address = "United States",
}