************ The 4th Lab Seminar ***************************************

Title :
"How to characterize the allostery?"

Quantifying Correlations Between Allosteric Sites in Thermodynamic ensem-
ble,McClendon CL, Friedland G, Mobley D, Amirkhani H, Jacobson MP,
Journal of Chemical Theory and Computation, 5, (2009) 2486. 

Speaker : Kurisaki Ikuo

Date : Fri. Jul. 20th, 1:30 pm

Abstract
McClendon and his colleagues reported analysis of allosteric interaction 
based on configulational entropy in 2009 [1]. They employed mutual infor-
mation expansion developed by Gilson et al. in 2007 [2] to examine the 
long-ranged correlations within bio-macromolecule. From the macroscopic 
aspect, allsoteric interactions can be assumed as a shift of equilibrium 
ensemble under the perturbation. On the other hand, it is quite interest-
ing that they characterized the allostery from the microscopic aspect 
based on configulational entropy. I hope to discuss the background, the 
significance and predicted problems.


[1]	 McClendon CL, Friedland G, Mobley D, Amirkhani H, Jacobson MP,
 Quantifying Correlations Between, Allosteric Sites in Thermodynamic
ensemble, J. Chem. Theor. Compt., 5, 2486-2502, 2009.
[2]	 Killian BJ, Kravitz JY, Gilson, MK, Extraction of Configurational
 Entropy from Molecular Simulations via an Expansion Approximation,
J. Chem. Phys., 127, 024107, 2007.


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