Entropy, Lie Groups, and Structural Biology

Entropy production in stochastic mechanical systems is analyzed and new expressions in fluctuation-dissipation theory and bounds on entropy production are derived. These are applicable to many phenomena including degenerate diffusions on Lie groups relevant to ring closure probabilities in DNA statistical mechanics, and `loop entropy’ for end-constrained structures such as loop regions in proteins. Molecular packing problems relevant to phasing protein crystals by Molecular Replacement (MR) will also be discussed. In that context it is recognized that the MR search space is a coset space (quotient of the special Euclidean group by a handedness-preserving crystallographic space group).

Dima Kozakov and Vageli Coutsias, hosts