|
Identification of conformations in molecular dynamics of
biomolecules using cluster analysis
A past research project into ways to
automatically classify molecule configurations using cluster analysis
into conformations.
It involves both molecular dynamics simulations and pattern recognition
algorithms.
Performed by C. Best while working at Konrad Zuse Zentrum, Berlin,
Germany.
|
Visualizing and Identifying Conformational Ensembles.
Presentation, August 2002.
(PDF,
325 KBytes).
C. Best, H.-C. Hege,
Visualizing and identifying conformational ensembles
in molecular dynamics trajectories,
Comp. in Science and Engineering 4 (3), 68 (2002).
(PDF 1065 kBytes).
W. Huisinga, C. Best, R. Roitzsch, C. Schütte, F. Cordes,
From Simulation Data to Conformational Ensembles: Structurally and
Dynamically based Methods,
accepted for publication in: Journal of Computational Chemistry,
ZIB preprint SC 98-36, 1998.
(PDF 381 kBytes,
Postscript
378 kBytes).
|
|
 |
![[computational science&consulting group]](img/logo_6_small.gif){kind=logo}