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The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications

Pieter Hendrickx UGent, Francisco Corzana, Stefaan Depraetere, Dirk Tourwé, Koen Augustyns and José Martins UGent (2010) JOURNAL OF COMPUTATIONAL CHEMISTRY. 31(3). p.561-572
Please use this url to cite or link to this publication:
author
organization
alternative title
The use of time-averaged (3)J(HH) restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems : methodology and applications
year
type
journalArticle (original)
publication status
published
subject
keyword
ribose, nucleosides, conformational analysis, NMR, molecular modeling, time-averaged restraints, pseudorotation, SPIN-COUPLING-CONSTANTS, DISTANCE RESTRAINTS, SUBSTITUENT ELECTRONEGATIVITIES, PSEUDOROTATION ANALYSIS, EFFICIENT GENERATION, TORSIONAL ANGLES, AM1-BCC MODEL, NUCLEOSIDES, PARAMETRIZATION, REFINEMENT
journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
J. Comput. Chem.
volume
31
issue
3
pages
561 - 572
Web of Science type
Article
Web of Science id
000273664000010
JCR category
CHEMISTRY, MULTIDISCIPLINARY
JCR impact factor
4.05 (2010)
JCR rank
27/142 (2010)
JCR quartile
1 (2010)
ISSN
0192-8651
DOI
10.1002/jcc.21345
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
788502
handle
http://hdl.handle.net/1854/LU-788502
date created
2009-11-24 12:12:26
date last changed
2011-07-26 11:32:12
@article{788502,
  author       = {Hendrickx, Pieter and Corzana, Francisco and Depraetere, Stefaan and Tourw{\'e}, Dirk and Augustyns, Koen and Martins, Jos{\'e}},
  issn         = {0192-8651},
  journal      = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  keyword      = {ribose,nucleosides,conformational analysis,NMR,molecular modeling,time-averaged restraints,pseudorotation,SPIN-COUPLING-CONSTANTS,DISTANCE RESTRAINTS,SUBSTITUENT ELECTRONEGATIVITIES,PSEUDOROTATION ANALYSIS,EFFICIENT GENERATION,TORSIONAL ANGLES,AM1-BCC MODEL,NUCLEOSIDES,PARAMETRIZATION,REFINEMENT},
  language     = {eng},
  number       = {3},
  pages        = {561--572},
  title        = {The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications},
  url          = {http://dx.doi.org/10.1002/jcc.21345},
  volume       = {31},
  year         = {2010},
}

Chicago
Hendrickx, Pieter, Francisco Corzana, Stefaan Depraetere, Dirk Tourwé, Koen Augustyns, and José Martins. 2010. “The Use of Time-averaged 3JHH Restrained Molecular Dynamics (tar-MD) Simulations for the Conformational Analysis of Five-membered Ring Systems: Methodology and Applications.” Journal of Computational Chemistry 31 (3): 561–572.
APA
Hendrickx, P., Corzana, F., Depraetere, S., Tourwé, D., Augustyns, K., & Martins, J. (2010). The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications. JOURNAL OF COMPUTATIONAL CHEMISTRY, 31(3), 561–572.
Vancouver
1.
Hendrickx P, Corzana F, Depraetere S, Tourwé D, Augustyns K, Martins J. The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2010;31(3):561–72.
MLA
Hendrickx, Pieter, Francisco Corzana, Stefaan Depraetere, et al. “The Use of Time-averaged 3JHH Restrained Molecular Dynamics (tar-MD) Simulations for the Conformational Analysis of Five-membered Ring Systems: Methodology and Applications.” JOURNAL OF COMPUTATIONAL CHEMISTRY 31.3 (2010): 561–572. Print.