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Complete maps of molecular-loop conformational spaces

Author
Porta, J.; Ros, L.; Thomas, F.; Corcho, F.; Canto, J.; Perez, J.
Type of activity
Journal article
Journal
Journal of computational chemistry
Date of publication
2007-10
Volume
28
Number
13
First page
2170
Last page
2189
DOI
https://doi.org/10.1002/jcc.20733 Open in new window
Abstract
This paper presents a numerical method to compute all possible conformations of distance-constrained molecular loops, i.e., loops where some interatomic distances are held fixed, while others can vary. The method is general (it can be applied to single or multiple intermingled loops of arbitrary topology) and complete (it isolates all solutions, even if they form positive-dimensional sets). Generality is achieved by reducing the problem to finding all embeddings of a set of points constrained by...
Group of research
CEBIM - Molecular Biotechnology Centre
ENGMOL - Molecular Engineering
KRD - Kinematics and Robot Design