Resource data
OmniMerge: A Systematic Approach to Constrained Conformational Search
Tucker-Kellogg, Lisa Lozano-Pérez, Tomás
Location:
http://hdl.handle.net/1721.1/3684
OmniMerge performs a systematic search to enumerate all conformations of a molecule (at a given level of torsion-angle resolution) that satisfy a set of local geometric constraints. Constraints would typically come from NMR experiments, but applications such as docking or homology modeling could also give rise to similar constraints. The molecule to be searched is partitioned into small subchains so that the set of possible conformations for the whole molecule may be constructed by merging the feasible conformations for the subchain parts. However, instead of using a binary tree for straightforward divide-and-conquer, OmniMerge defines a sub-problem for every possible subchain of the molecule. Searching every subchain provides a counter-intuitive advantage: with every possible subdivision available for merging, one may choose the most favorable merge for each subchain, particularly for the bottleneck chain(s). Improving the bottleneck step may therefore cause the whole search to be completed more quickly. Finally, to discard infeasible conformations more rapidly, OmniMerge filters the solution set of each subchain based on compatibility with the solutions sets of all overlapping subchains. These two innovationsâ??choosing the most favorable merges and enforcing consistency between overlapping subchainsâ??yield significant improvements in run time. By determining the extent of structural variability permitted by a set of constraints, OmniMerge offers the potential to aid error analysis and improve confidence for NMR results on peptides and moderate-sized molecules.
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Detalles del recurso
|
OmniMerge: A Systematic Approach to Constrained Conformational Search
|
| Id. |
23702 |
| Idioma |
inglés (Estados Unidos)
|
| Titulo |
OmniMerge: A Systematic Approach to Constrained Conformational Search |
| Autor(es) |
Tucker-Kellogg, Lisa Lozano-Pérez, Tomás |
| Location |
http://hdl.handle.net/1721.1/3684
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| Versión |
1.0 |
| Estado |
Final
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| Descripción |
OmniMerge performs a systematic search to enumerate all conformations of a molecule (at a given level of torsion-angle resolution) that satisfy a set of local geometric constraints. Constraints would typically come from NMR experiments, but applications such as docking or homology modeling could also give rise to similar constraints. The molecule to be searched is partitioned into small subchains so that the set of possible conformations for the whole molecule may be constructed by merging the feasible conformations for the subchain parts. However, instead of using a binary tree for straightforward divide-and-conquer, OmniMerge defines a sub-problem for every possible subchain of the molecule. Searching every subchain provides a counter-intuitive advantage: with every possible subdivision available for merging, one may choose the most favorable merge for each subchain, particularly for the bottleneck chain(s). Improving the bottleneck step may therefore cause the whole search to be completed more quickly. Finally, to discard infeasible conformations more rapidly, OmniMerge filters the solution set of each subchain based on compatibility with the solutions sets of all overlapping subchains. These two innovationsâ??choosing the most favorable merges and enforcing consistency between overlapping subchainsâ??yield significant improvements in run time. By determining the extent of structural variability permitted by a set of constraints, OmniMerge offers the potential to aid error analysis and improve confidence for NMR results on peptides and moderate-sized molecules. |
| Tipo |
90811 bytes application/pdf |
| Palabras clave |
distance geometry |
| Tipo de recurso |
Article
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| Tipo de Interactividad |
Expositivo
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| Nivel de Interactividad |
muy bajo
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| Audiencia |
Estudiante
Profesor
Autor
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| Estructura |
Atomic |
| Coste |
no
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| Copyright |
sí
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| Formatos |
90811 bytes application/pdf |
| Requerimientos técnicos |
Browser: Any |
| Relación |
[References] Computer Science (CS);
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| Fecha de contribución |
07-may-2008 |
| Contacto |
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