FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2063809323> ?p ?o ?g. }

• W2063809323 endingPage "11894" @default.
• W2063809323 startingPage "11885" @default.
• W2063809323 abstract "We describe here a procedure to bridge the gap in the field of calixarene physicochemistry between solid-state atomic-resolution structural information and the liquid-state low-resolution thermodynamics and spectroscopic data. We use MD simulations to study the kinetics and energetics involved in the complexation of lower rim calix[4]arene derivatives (L), containing bidentate ester (1) and ketone (2) pendant groups, with acetonitrile molecule (MeCN) and Cd2+ and Pb2+ ions (M2+) in acetonitrile solution. On one hand, we found that the prior inclusion of MeCN into the calix to form a L(MeCN) adduct has only a weak effect in preorganizing the hydrophilic cavity toward metal ion binding. On the other hand, the strong ion−hydrophilic cavity interaction produces a wide open calix which enhances the binding of one MeCN molecule (allosteric effect) to stabilize the whole (M2+)L(MeCN) bifunctional complex. We reach two major conclusions: (i) the MD results for the (M2+)1(MeCN) binding are in close agreement with the “endo”, fully encapsulated, metal complex found by X-ray diffraction and in vacuo MD calculations, and (ii) the MD structure for the more flexible 2 ligand, however, differs from the also endo solid-state molecule. In fact, it shows strong solvation effects at the calixarene lower bore by competing MeCN molecules that share the metal coordination sphere with the four C═O oxygens of an “exo” (M2+)2(MeCN) complex." @default.
• W2063809323 created "2016-06-24" @default.
• W2063809323 creator A5028174616 @default.
• W2063809323 creator A5048946051 @default.
• W2063809323 creator A5058561618 @default.
• W2063809323 creator A5064409615 @default.
• W2063809323 date "2008-10-23" @default.
• W2063809323 modified "2023-10-06" @default.
• W2063809323 title "Combined Crystallographic and Solution Molecular Dynamics Study of Allosteric Effects in Ester and Ketone <i>p</i>-<i>tert</i>-Butylcalix[4]arene Derivatives and Their Complexes with Acetonitrile, Cd(II), and Pb(II)" @default.
• W2063809323 cites W1978535574 @default.
• W2063809323 cites W1981603177 @default.
• W2063809323 cites W2003898067 @default.
• W2063809323 cites W2006043086 @default.
• W2063809323 cites W2009417754 @default.
• W2063809323 cites W2014835383 @default.
• W2063809323 cites W2031705616 @default.
• W2063809323 cites W2035266068 @default.
• W2063809323 cites W2035687084 @default.
• W2063809323 cites W2050752009 @default.
• W2063809323 cites W2051381895 @default.
• W2063809323 cites W2063809323 @default.
• W2063809323 cites W2067174909 @default.
• W2063809323 cites W2090921660 @default.
• W2063809323 cites W2092304733 @default.
• W2063809323 cites W2106140689 @default.
• W2063809323 cites W2171268876 @default.
• W2063809323 cites W4232234204 @default.
• W2063809323 cites W4252026601 @default.
• W2063809323 cites W606836911 @default.
• W2063809323 doi "https://doi.org/10.1021/jp804198c" @default.
• W2063809323 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18942805" @default.
• W2063809323 hasPublicationYear "2008" @default.
• W2063809323 type Work @default.
• W2063809323 sameAs 2063809323 @default.
• W2063809323 citedByCount "12" @default.
• W2063809323 countsByYear W20638093232012 @default.
• W2063809323 countsByYear W20638093232013 @default.
• W2063809323 countsByYear W20638093232014 @default.
• W2063809323 countsByYear W20638093232015 @default.
• W2063809323 countsByYear W20638093232016 @default.
• W2063809323 countsByYear W20638093232017 @default.
• W2063809323 countsByYear W20638093232019 @default.
• W2063809323 countsByYear W20638093232022 @default.
• W2063809323 crossrefType "journal-article" @default.
• W2063809323 hasAuthorship W2063809323A5028174616 @default.
• W2063809323 hasAuthorship W2063809323A5048946051 @default.
• W2063809323 hasAuthorship W2063809323A5058561618 @default.
• W2063809323 hasAuthorship W2063809323A5064409615 @default.
• W2063809323 hasConcept C108204754 @default.
• W2063809323 hasConcept C115624301 @default.
• W2063809323 hasConcept C116569031 @default.
• W2063809323 hasConcept C147597530 @default.
• W2063809323 hasConcept C148093993 @default.
• W2063809323 hasConcept C170493617 @default.
• W2063809323 hasConcept C178516000 @default.
• W2063809323 hasConcept C178790620 @default.
• W2063809323 hasConcept C185592680 @default.
• W2063809323 hasConcept C2777463227 @default.
• W2063809323 hasConcept C2777738585 @default.
• W2063809323 hasConcept C32909587 @default.
• W2063809323 hasConcept C55493867 @default.
• W2063809323 hasConcept C59593255 @default.
• W2063809323 hasConcept C71240020 @default.
• W2063809323 hasConcept C8010536 @default.
• W2063809323 hasConcept C83263248 @default.
• W2063809323 hasConceptScore W2063809323C108204754 @default.
• W2063809323 hasConceptScore W2063809323C115624301 @default.
• W2063809323 hasConceptScore W2063809323C116569031 @default.
• W2063809323 hasConceptScore W2063809323C147597530 @default.
• W2063809323 hasConceptScore W2063809323C148093993 @default.
• W2063809323 hasConceptScore W2063809323C170493617 @default.
• W2063809323 hasConceptScore W2063809323C178516000 @default.
• W2063809323 hasConceptScore W2063809323C178790620 @default.
• W2063809323 hasConceptScore W2063809323C185592680 @default.
• W2063809323 hasConceptScore W2063809323C2777463227 @default.
• W2063809323 hasConceptScore W2063809323C2777738585 @default.
• W2063809323 hasConceptScore W2063809323C32909587 @default.
• W2063809323 hasConceptScore W2063809323C55493867 @default.
• W2063809323 hasConceptScore W2063809323C59593255 @default.
• W2063809323 hasConceptScore W2063809323C71240020 @default.
• W2063809323 hasConceptScore W2063809323C8010536 @default.
• W2063809323 hasConceptScore W2063809323C83263248 @default.
• W2063809323 hasIssue "46" @default.
• W2063809323 hasLocation W20638093231 @default.
• W2063809323 hasLocation W20638093232 @default.
• W2063809323 hasOpenAccess W2063809323 @default.
• W2063809323 hasPrimaryLocation W20638093231 @default.
• W2063809323 hasRelatedWork W2004293505 @default.
• W2063809323 hasRelatedWork W2020931923 @default.
• W2063809323 hasRelatedWork W2047343274 @default.
• W2063809323 hasRelatedWork W2138694791 @default.
• W2063809323 hasRelatedWork W2158536173 @default.
• W2063809323 hasRelatedWork W2318047532 @default.
• W2063809323 hasRelatedWork W2360899363 @default.
• W2063809323 hasRelatedWork W3114871880 @default.
• W2063809323 hasRelatedWork W4386506240 @default.
• W2063809323 hasRelatedWork W2325704459 @default.
• W2063809323 hasVolume "112" @default.

• next