FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015128468> ?p ?o ?g. }

• W2015128468 endingPage "646" @default.
• W2015128468 startingPage "637" @default.
• W2015128468 abstract "Changes in mechanical stresses in a tight-binding host−guest system were computed and visualized as the cation was computationally pulled out of the cucurbituril host in a series of steps. A sharp conformational transition was observed as one of the guest’s ammonium groups jumped through the center of the host to the opposite portal. The conformation immediately prior to this transition was found to possess high levels of Lennard-Jones and electrostatic stress. This observation, along with the specific distribution of Lennard-Jones stress around the portals, suggested that the conformational transition resulted from steric constriction, which had been expected, and electrostatics, which was not expected. An important role for electrostatics, at least at the level of these calculations, was confirmed by a comparative computational pulling study of another guest molecule lacking the critical ammonium group. These calculations suggest that the binding kinetics of diammonium guests that position an ammonium at each cucurbituril portal will be found to be slower than the kinetics of monoammonium guests. More generally, the results suggest that computational stress analysis can provide mechanistic insight into supramolecular systems. It will be of considerable interest to extend such applications to biomolecules, for which the mechanisms of conformational change are of great scientific and practical interest." @default.
• W2015128468 created "2016-06-24" @default.
• W2015128468 creator A5049982297 @default.
• W2015128468 date "2010-02-22" @default.
• W2015128468 modified "2023-10-17" @default.
• W2015128468 title "Stress Analysis at the Molecular Level: A Forced Cucurbituril-Guest Dissociation Pathway" @default.
• W2015128468 cites W1965618771 @default.
• W2015128468 cites W1972018204 @default.
• W2015128468 cites W1978739910 @default.
• W2015128468 cites W1988540428 @default.
• W2015128468 cites W1991094247 @default.
• W2015128468 cites W2009071379 @default.
• W2015128468 cites W2012521191 @default.
• W2015128468 cites W2014852739 @default.
• W2015128468 cites W2029667189 @default.
• W2015128468 cites W2034325567 @default.
• W2015128468 cites W2040329527 @default.
• W2015128468 cites W2040437294 @default.
• W2015128468 cites W2041652671 @default.
• W2015128468 cites W2043672286 @default.
• W2015128468 cites W2047730466 @default.
• W2015128468 cites W2049361589 @default.
• W2015128468 cites W2051543023 @default.
• W2015128468 cites W2060841403 @default.
• W2015128468 cites W2064747164 @default.
• W2015128468 cites W2065619077 @default.
• W2015128468 cites W2066454284 @default.
• W2015128468 cites W2067326204 @default.
• W2015128468 cites W2089442765 @default.
• W2015128468 cites W2090556941 @default.
• W2015128468 cites W2091068412 @default.
• W2015128468 cites W2092315359 @default.
• W2015128468 cites W2094997513 @default.
• W2015128468 cites W2097906140 @default.
• W2015128468 cites W2100122207 @default.
• W2015128468 cites W2104612961 @default.
• W2015128468 cites W2105588569 @default.
• W2015128468 cites W2106411226 @default.
• W2015128468 cites W2106941452 @default.
• W2015128468 cites W2110885101 @default.
• W2015128468 cites W2115491521 @default.
• W2015128468 cites W2117375558 @default.
• W2015128468 cites W2122644079 @default.
• W2015128468 cites W2139902274 @default.
• W2015128468 cites W2155222639 @default.
• W2015128468 cites W2158451818 @default.
• W2015128468 cites W2158875201 @default.
• W2015128468 cites W2170794368 @default.
• W2015128468 cites W2341937827 @default.
• W2015128468 cites W4240464312 @default.
• W2015128468 doi "https://doi.org/10.1021/ct900668k" @default.
• W2015128468 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3686568" @default.
• W2015128468 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23794959" @default.
• W2015128468 hasPublicationYear "2010" @default.
• W2015128468 type Work @default.
• W2015128468 sameAs 2015128468 @default.
• W2015128468 citedByCount "12" @default.
• W2015128468 countsByYear W20151284682012 @default.
• W2015128468 countsByYear W20151284682013 @default.
• W2015128468 countsByYear W20151284682014 @default.
• W2015128468 countsByYear W20151284682015 @default.
• W2015128468 countsByYear W20151284682018 @default.
• W2015128468 crossrefType "journal-article" @default.
• W2015128468 hasAuthorship W2015128468A5049982297 @default.
• W2015128468 hasBestOaLocation W20151284682 @default.
• W2015128468 hasConcept C102931765 @default.
• W2015128468 hasConcept C117626034 @default.
• W2015128468 hasConcept C147597530 @default.
• W2015128468 hasConcept C147789679 @default.
• W2015128468 hasConcept C159467904 @default.
• W2015128468 hasConcept C178790620 @default.
• W2015128468 hasConcept C185592680 @default.
• W2015128468 hasConcept C201194858 @default.
• W2015128468 hasConcept C32909587 @default.
• W2015128468 hasConcept C59593255 @default.
• W2015128468 hasConcept C71240020 @default.
• W2015128468 hasConcept C83730648 @default.
• W2015128468 hasConcept C93275456 @default.
• W2015128468 hasConceptScore W2015128468C102931765 @default.
• W2015128468 hasConceptScore W2015128468C117626034 @default.
• W2015128468 hasConceptScore W2015128468C147597530 @default.
• W2015128468 hasConceptScore W2015128468C147789679 @default.
• W2015128468 hasConceptScore W2015128468C159467904 @default.
• W2015128468 hasConceptScore W2015128468C178790620 @default.
• W2015128468 hasConceptScore W2015128468C185592680 @default.
• W2015128468 hasConceptScore W2015128468C201194858 @default.
• W2015128468 hasConceptScore W2015128468C32909587 @default.
• W2015128468 hasConceptScore W2015128468C59593255 @default.
• W2015128468 hasConceptScore W2015128468C71240020 @default.
• W2015128468 hasConceptScore W2015128468C83730648 @default.
• W2015128468 hasConceptScore W2015128468C93275456 @default.
• W2015128468 hasIssue "3" @default.
• W2015128468 hasLocation W20151284681 @default.
• W2015128468 hasLocation W20151284682 @default.
• W2015128468 hasLocation W20151284683 @default.
• W2015128468 hasLocation W20151284684 @default.
• W2015128468 hasOpenAccess W2015128468 @default.
• W2015128468 hasPrimaryLocation W20151284681 @default.

• next