Spanning-tree thermostatistics of protein allostery: an exact Kirchhoff framework with application to oncogenic KRAS.

Abstract excerpt

This study introduces a statistical mechanical framework for allosteric communication in proteins based on the spanning-tree ensemble of residue contact networks. By representingprotein backbones as weighted graphs, we identify each spanning tree as a topological microstate. The canonical partition function is evaluated analytically via the determinant of the reduced weighted Kirchhoff (Laplacian) matrix,...

Topics

• Thermodynamics
• Allosteric Regulation
• Proto-Oncogene Proteins p21(ras)
• Mutation