Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation

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Abstract

This paper reports interaction energy values for the systems heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexed with R- and S-flurbiprofen. An intermolecular steric interaction potential calculation method is applied from the topological analysis of electron density maps and is assessed by comparison with values obtained from the application of conventional molecular mechanics energy minimization procedures. Both topology-based and standard energy minimization methods predict that the crystalline form of the R-flurbiprofen is the most stable one. © 1996.
Original languageEnglish
Pages (from-to)209-217
Number of pages9
JournalSupramolecular Science
Volume2
Publication statusPublished - 1 Sep 1995

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Cyclodextrins
Carrier concentration
Molecular mechanics
Topology
Crystalline materials

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title = "Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation",
abstract = "This paper reports interaction energy values for the systems heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexed with R- and S-flurbiprofen. An intermolecular steric interaction potential calculation method is applied from the topological analysis of electron density maps and is assessed by comparison with values obtained from the application of conventional molecular mechanics energy minimization procedures. Both topology-based and standard energy minimization methods predict that the crystalline form of the R-flurbiprofen is the most stable one. {\circledC} 1996.",
author = "Laurence Leherte and Thibaud Latour and Daniel Vercauteren",
note = "Copyright 2009 Elsevier B.V., All rights reserved.",
year = "1995",
month = "9",
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language = "English",
volume = "2",
pages = "209--217",
journal = "Supramolecular Science",
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T2 - a steric interaction evaluation

AU - Leherte, Laurence

AU - Latour, Thibaud

AU - Vercauteren, Daniel

N1 - Copyright 2009 Elsevier B.V., All rights reserved.

PY - 1995/9/1

Y1 - 1995/9/1

N2 - This paper reports interaction energy values for the systems heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexed with R- and S-flurbiprofen. An intermolecular steric interaction potential calculation method is applied from the topological analysis of electron density maps and is assessed by comparison with values obtained from the application of conventional molecular mechanics energy minimization procedures. Both topology-based and standard energy minimization methods predict that the crystalline form of the R-flurbiprofen is the most stable one. © 1996.

AB - This paper reports interaction energy values for the systems heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexed with R- and S-flurbiprofen. An intermolecular steric interaction potential calculation method is applied from the topological analysis of electron density maps and is assessed by comparison with values obtained from the application of conventional molecular mechanics energy minimization procedures. Both topology-based and standard energy minimization methods predict that the crystalline form of the R-flurbiprofen is the most stable one. © 1996.

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JF - Supramolecular Science

SN - 0968-5677

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