Selected Publications
- “Communication maps computed for homodimeric hemoglobin: Computational study of water-mediated energy transport in proteins,” R. Gnanasekaran, J. K. Agbo and D. M. Leitner, J. Chem. Phys. 135, art. No. 065103, pp. 1 – 10 (2011).
- “Frequency resolved communication maps for proteins and other nanoscale materials,” D. M. Leitner, J. Chem. Phys. 130, 195101 pp. 1 – 9 (2009).
- Proteins: Energy, Heat and Signal Flow, D. M. Leitner and J. E. Straub, eds., (Taylor and Francis Press, Boca Raton, 2009).
- “Energy flow in proteins,” D. M. Leitner, Ann. Rev. Phys. Chem. 59, 233 – 259 (2008).
- “Vibrational energy transfer and heat conduction in a protein,” X. Yu and D. M. Leitner, J. Phys. Chem. B 107, 1698 – 1707 (2003).
FRIAS Project
Energy flow and signaling in proteins
Proteins, the molecular machines of the cell, exhibit highly anisotropic energy transport, enabling signaling between different parts of the molecule. Communication between remote regions can facilitate chemical reactions at reactive sites. We are developing computational methods to explore signaling between distant sites on a protein, which we plan to apply while at FRIAS to map out signaling pathways of several proteins and peptides that are either currently or will soon be studied experimentally. To help interpret time-resolved spectroscopic studies of signaling in proteins we plan to calculate communication maps for villin headpiece and the WW domain. We also plan on calculating the response time of local experimental probes of vibrational energy transport in peptides, key to the interpretation of many time-resolved spectroscopic studies of energy transport in biological molecules.