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

Strawn, R, Stockner, T, Melichercik, M et al. (2011). Synergy of molecular dynamics and isothermal titration calorimetry in studies of allostery . 492 151-188. 10.1016/B978-0-12-381268-1.00017-3

cited authors

  • Strawn, R; Stockner, T; Melichercik, M; Jin, L; Xue, WF; Carey, J; Ettrich, R

authors

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. © 2011 Elsevier Inc.

publication date

  • January 1, 2011

Digital Object Identifier (DOI)

start page

  • 151

end page

  • 188

volume

  • 492