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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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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
Versión 1.0
Estado Final
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
Tipo de Interactividad Expositivo
Nivel de Interactividad muy bajo
Audiencia Estudiante
Profesor
Autor
Estructura Atomic
Coste no
Copyright
Formatos 90811 bytes
application/pdf
Requerimientos técnicos Browser: Any
Relación [References] Computer Science (CS);
Fecha de contribución 07-may-2008
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