Journal Article
| Título | Dynamics of the Davydov-Scott monomer in a thermal bath: comparison of the full quantum and semiclassical approaches. |
| Publication Type | Journal Article |
| Authors | Cuevas, J, Silva, PAS, Romero, FR, Cruzeiro, L |
| Year of Publication | 2007 |
| Journal | Phys Rev E Stat Nonlin Soft Matter Phys |
| Volume | 76 |
| Questão | 1 Pt 1 |
| Date Published | 2007 Jul |
| Pagination | 011907 |
| ISSN | 1539-3755 |
| Palavras-chave | Algorithms, 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. |
| DOI | 10.1103/PhysRevE.76.011907 |
| Sapientia | |
| Alternate Journal | Phys Rev E Stat Nonlin Soft Matter Phys |
| PubMed ID | 17677494 |
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