Predicting conformational entropy of bond vectors in proteins by networks of coupled rotators.

Anne Dhulesia (1, 2) , Geoffrey Bodenhausen (3) , Daniel Abergel (3)

1 LKB (Lhomond) - Laboratoire Kastler Brossel
2 CAM - University of Cambridge [UK]
3 Département de Chimie - ENS Paris

In this article, a formal expression for the conformational entropy of a bond vector in a protein is derived using the networks of coupled rotators model for the description of internal dynamics. Analytical relationships between NMR order parameters and conformational entropies are derived, and the possibility to extract the latter from NMR experiments is discussed. These results are illustrated in the case of the calcium-binding protein calbindin.

Domaines: Chimie organique

Anne Dhulesia, Geoffrey Bodenhausen, Daniel Abergel. Predicting conformational entropy of bond vectors in proteins by networks of coupled rotators.. Journal of Chemical Physics, 2008, 129 (9), pp.095107. ⟨10.1063/1.2969809⟩. ⟨hal-00813482⟩