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Updated: May 30, 2026

T-wave Ion Mobility-mass Spectrometry: Basic Experimental Procedures for Protein Complex Analysis
Published on: July 31, 2010
Communication maps computed for homodimeric hemoglobin: computational study of water-mediated energy transport in
Ramachandran Gnanasekaran1, Johnson K Agbo, David M Leitner
1Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, Nevada 89557, USA.
Abstract:
Frequency-resolved communication maps provide a coarse-grained picture of energy transport in nanoscale systems. We calculate communication maps for homodimeric hemoglobin from Scapharca inaequivalvis and sample them to elucidate energy transfer pathways between the binding sites and other parts of the protein with focus on the role of the cluster of water molecules at the interface between the globules. We complement analysis of communication maps with molecular simulations of energy flow. Both approaches reveal that excess energy in one heme flows mainly to regions of the interface where early hydrogen bond rearrangements occur in the allosteric transition. In particular, energy is carried disproportionately by the water molecules, consistent with the larger thermal conductivity of water compared to proteins.
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