Quantum energy flow proteins

We have explored in this chapter how quantum mechanical energy flow in moderate-sized to large molecules influences kinetics of unimolecular reactions and thermal conduction. In the first part of this chapter we addressed vibrational energy flow in moderate-sized molecules, and we also discussed its influence on kinetics of conformational isomerization. In the second part we examined the dynamics of vibrational energy flow through clusters of water molecules and through proteins, and we computed thermal transport coefficients for these objects. 

Classical molecular dynamics provides an effective tool for probing longer time, coarsegrained vibrational energy flow in proteins. A detailed understanding of shorter-term energy flow demands a mode-specific and possibly quantum dynamical approach. 

Our studies raise the question of how we can identify the limitations of classical models of energy flow in proteins and the point at which a quantum mechanical treatment is required. Answers to these questions await improvement in existing theories, the development of new theories, and the introduction of new model systems including other heme proteins. 

---