Publicação
The VES hypothesis and protein conformational changes
| dc.contributor.author | Cruzeiro, Leonor | |
| dc.date.accessioned | 2017-04-07T15:56:42Z | |
| dc.date.available | 2017-04-07T15:56:42Z | |
| dc.date.issued | 2016-05 | |
| dc.description.abstract | This work started as a (biased) review of the state of the art of the Davydov/Scott model for energy transfer in proteins via the propagation of amide I excitations and of how this initial quantum stage may lead to protein conformational changes. It is not a traditional review because certain results reported in the literature have been complemented by extra simulations which revealed, for instance, a new class of possible states for the amide I excitation, here designated as double discrete breathers. The issue of the thermal stability of the Davydov soliton is discussed, as well as the deeper question of how to simulate the non-equilibrium regime of a mixed quantum-classical system at finite temperature. While an exact answer to the latter question is not yet available, a specific formalism that is able to reproduce the correct canonical ensemble is described. Finally, the question of how a quantum amide I excitation can generate of the specific protein conformational changes known to be associated with function is also explored. Indeed, computer simulations indicate that a local action can lead to reproducible conformational changes. The paper ends with a discussion of some of the open questions that plague/stimulate this field and with a suggestion for an experiment to test the basic assumption of the Davydov/Scott model. | |
| dc.identifier.doi | 10.1515/zpch-2015-0714 | |
| dc.identifier.issn | 0942-9352 | |
| dc.identifier.uri | http://hdl.handle.net/10400.1/9502 | |
| dc.language.iso | eng | |
| dc.peerreviewed | yes | |
| dc.relation.isbasedon | WOS:000375723900010 | |
| dc.title | The VES hypothesis and protein conformational changes | |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876/UID%2FMulti%2F04326%2F2013/PT | |
| oaire.citation.endPage | 776 | |
| oaire.citation.issue | 5-7 | |
| oaire.citation.startPage | 743 | |
| oaire.citation.title | Zeitschrift für Physikalische Chemie | |
| oaire.citation.volume | 230 | |
| oaire.fundingStream | 5876 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | openAccess | |
| rcaap.type | article | |
| relation.isProjectOfPublication | 868b4818-3efa-4edb-9202-c464d64fd38f | |
| relation.isProjectOfPublication.latestForDiscovery | 868b4818-3efa-4edb-9202-c464d64fd38f |
Ficheiros
Principais
1 - 1 de 1
A carregar...
- Nome:
- H 9502 article_LC.pdf
- Tamanho:
- 10.76 MB
- Formato:
- Adobe Portable Document Format