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

Journal Article

TítuloDynamics of the Davydov-Scott monomer in a thermal bath: comparison of the full quantum and semiclassical approaches.
Publication TypeJournal Article
AuthorsCuevas, J, Silva, PAS, Romero, FR, Cruzeiro, L
Year of Publication2007
JournalPhys Rev E Stat Nonlin Soft Matter Phys
Volume76
Questão1 Pt 1
Date Published2007 Jul
Pagination011907
ISSN1539-3755
Palavras-chaveAlgorithms, Computer Simulation, Hot Temperature, Models, Chemical, Models, Molecular, Protein Conformation, Proteins, Quantum Theory
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.
DOI10.1103/PhysRevE.76.011907
Sapientia

http://www.ncbi.nlm.nih.gov/pubmed/17677494?dopt=Abstract
Alternate JournalPhys Rev E Stat Nonlin Soft Matter Phys
PubMed ID17677494
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