{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,7,2]],"date-time":"2024-07-02T15:14:59Z","timestamp":1719933299436},"reference-count":0,"publisher":"Walter de Gruyter GmbH","issue":"5-7","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2016,5,28]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>This work started as a (biased) review of the state of the art of the Davydov\/Scott model\nfor energy transfer in proteins via the propagation of amide I excitations and of how this\ninitial quantum stage may lead to protein conformational changes. It is not a traditional\nreview because certain results reported in the literature have been complemented by extra\nsimulations which revealed, for instance, a new class of possible states for the amide I\nexcitation, here designated as double discrete breathers. The issue of the thermal stability\nof the Davydov soliton is discussed, as well as the deeper question of how to simulate the\nnon-equilibrium regime of a mixed quantum-classical system at finite temperature. While an\nexact answer to the latter question is not yet available, a specific formalism that is able\nto reproduce the correct canonical ensemble is described. Finally, the question of how\na quantum amide I excitation can generate of the specific protein conformational changes\nknown to be associated with function is also explored. Indeed, computer simulations indicate\nthat a local action can lead to reproducible conformational changes. The paper ends with\na discussion of some of the open questions that plague\/stimulate this field and with\na suggestion for an experiment to test the basic assumption of the Davydov\/Scott model.<\/jats:p>","DOI":"10.1515\/zpch-2015-0714","type":"journal-article","created":{"date-parts":[[2016,2,8]],"date-time":"2016-02-08T02:52:47Z","timestamp":1454899967000},"page":"743-776","source":"Crossref","is-referenced-by-count":7,"title":["The VES Hypothesis and  Protein Conformational Changes"],"prefix":"10.1515","volume":"230","author":[{"given":"Leonor","family":"Cruzeiro","sequence":"first","affiliation":[{"name":"University of Algarve, Campus de Gambelas, Faro, 8005-139, Portugal"}]}],"member":"374","published-online":{"date-parts":[[2016,2,8]]},"container-title":["Zeitschrift f\u00fcr Physikalische Chemie"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.degruyter.com\/document\/doi\/10.1515\/zpch-2015-0714\/xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.degruyter.com\/document\/doi\/10.1515\/zpch-2015-0714\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,6,22]],"date-time":"2021-06-22T10:47:41Z","timestamp":1624358861000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.degruyter.com\/document\/doi\/10.1515\/zpch-2015-0714\/html"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,2,8]]},"references-count":0,"journal-issue":{"issue":"5-7","published-online":{"date-parts":[[2016,2,8]]},"published-print":{"date-parts":[[2016,5,28]]}},"alternative-id":["10.1515\/zpch-2015-0714"],"URL":"https:\/\/doi.org\/10.1515\/zpch-2015-0714","relation":{},"ISSN":["0942-9352","2196-7156"],"issn-type":[{"value":"0942-9352","type":"print"},{"value":"2196-7156","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,2,8]]}}}