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A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based on scalar coupling constants

Pieter Hendrickx UGent and José Martins UGent (2008) CHEMISTRY CENTRAL JOURNAL. 2.
abstract
Background: The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry. Hence, the characterization of their conformational features is of considerable interest. This can be accomplished from the analysis of the (3)J(HH) scalar coupling constants. Results: A freely available program including an easy-to-use graphical user interface (GUI) has been developed for the calculation of five-membered ring conformations from scalar coupling constant data. A variety of operational modes and parameterizations can be selected by the user, and the coupling constants and electronegativity parameters can be defined interactively. Furthermore, the possibility of generating high-quality graphical output of the conformational space accessible to the molecule under study facilitates the interpretation of the results. These features are illustrated via the conformational analysis of two 4'-thio-2'-deoxynucleoside analogs. Results are discussed and compared with those obtained using the original PSEUROT program. Conclusion: A user-friendly Matlab interface has been developed and tested. This should considerably improve the accessibility of this kind of calculations to the chemical community.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
TORSION ANGLES, SUBSTITUENT ELECTRONEGATIVITIES, SOLID-PHASE, CONFORMATIONAL-ANALYSIS, KARPLUS EQUATION, SUGAR RING, LIBRARY, ANALOGS, NUCLEOTIDES, NUCLEOSIDES
journal title
CHEMISTRY CENTRAL JOURNAL
Chem. Cent. J.
volume
2
article_number
20
pages
7 pages
Web of Science type
Article
Web of Science id
000263346700001
ISSN
1752-153X
DOI
10.1186/1752-153X-2-20
language
English
UGent publication?
yes
classification
A1
copyright statement
I have retained and own the full copyright for this publication
id
480615
handle
http://hdl.handle.net/1854/LU-480615
date created
2009-02-02 12:36:32
date last changed
2012-10-23 13:58:17
@article{480615,
  abstract     = {Background: The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry. Hence, the characterization of their conformational features is of considerable interest. This can be accomplished from the analysis of the (3)J(HH) scalar coupling constants. 
Results: A freely available program including an easy-to-use graphical user interface (GUI) has been developed for the calculation of five-membered ring conformations from scalar coupling constant data. A variety of operational modes and parameterizations can be selected by the user, and the coupling constants and electronegativity parameters can be defined interactively. Furthermore, the possibility of generating high-quality graphical output of the conformational space accessible to the molecule under study facilitates the interpretation of the results. These features are illustrated via the conformational analysis of two 4'-thio-2'-deoxynucleoside analogs. Results are discussed and compared with those obtained using the original PSEUROT program. 
Conclusion: A user-friendly Matlab interface has been developed and tested. This should considerably improve the accessibility of this kind of calculations to the chemical community.},
  articleno    = {20},
  author       = {Hendrickx, Pieter and Martins, Jos{\'e}},
  issn         = {1752-153X},
  journal      = {CHEMISTRY CENTRAL JOURNAL},
  keyword      = {TORSION ANGLES,SUBSTITUENT ELECTRONEGATIVITIES,SOLID-PHASE,CONFORMATIONAL-ANALYSIS,KARPLUS EQUATION,SUGAR RING,LIBRARY,ANALOGS,NUCLEOTIDES,NUCLEOSIDES},
  language     = {eng},
  pages        = {7},
  title        = {A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based on scalar coupling constants},
  url          = {http://dx.doi.org/10.1186/1752-153X-2-20},
  volume       = {2},
  year         = {2008},
}

Chicago
Hendrickx, Pieter, and José Martins. 2008. “A User-friendly Matlab Program and GUI for the Pseudorotation Analysis of Saturated Five-membered Ring Systems Based on Scalar Coupling Constants.” Chemistry Central Journal 2.
APA
Hendrickx, P., & Martins, J. (2008). A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based on scalar coupling constants. CHEMISTRY CENTRAL JOURNAL, 2.
Vancouver
1.
Hendrickx P, Martins J. A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based on scalar coupling constants. CHEMISTRY CENTRAL JOURNAL. 2008;2.
MLA
Hendrickx, Pieter, and José Martins. “A User-friendly Matlab Program and GUI for the Pseudorotation Analysis of Saturated Five-membered Ring Systems Based on Scalar Coupling Constants.” CHEMISTRY CENTRAL JOURNAL 2 (2008): n. pag. Print.