Dynamics of the Davydov-Scott monomer in a thermal bath: comparison of the full quantum and semiclassical approaches

Phys Rev E Stat Nonlin Soft Matter Phys. 2007 Jul;76(1 Pt 1):011907. doi: 10.1103/PhysRevE.76.011907. Epub 2007 Jul 12.

Abstract

The quantum state diffusion equation is applied to the problem of energy transfer in proteins. Lindblad operators, capable of coupling the full quantum Davydov-Scott monomer to a thermal bath, are derived. Numerical simulations with the QSD equation show that the Lindblad operators derived do recreate the exact equilibrium ensemble for the Davydov-Scott monomer. Comparison of the results obtained with the full quantum and with the semiclassical systems shows that, at biological temperatures, the latter provides a good approximation of the former.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Hot Temperature
  • Models, Chemical*
  • Models, Molecular*
  • Protein Conformation
  • Proteins / chemistry*
  • Proteins / ultrastructure*
  • Quantum Theory

Substances

  • Proteins