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2010 | 57 | 1 | 125-133
Article title

TRACER. A new approach to comparative modeling that combines threading with free-space conformational sampling

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EN
Abstracts
EN
A new approach to comparative modeling of proteins, TRACER, is described and benchmarked against classical modeling procedures. The new method unifies true three-dimensional threading with coarse-grained sampling of query protein conformational space. The initial sequence alignment of a query protein with a template is not required, although a template needs to be somehow identified. The template is used as a multi-featured fuzzy three-dimensional scaffold. The conformational search for the query protein is guided by intrinsic force field of the coarse-grained modeling engine CABS and by compatibility with the template scaffold. During Replica Exchange Monte Carlo simulations the model chain representing the query protein finds the best possible structural alignment with the template chain, that also optimizes the intra-protein interactions as approximated by the knowledge based force field of CABS. The benchmark done for a representative set of query/template pairs of various degrees of sequence similarity showed that the new method allows meaningful comparative modeling also for the region of marginal, or non-existing, sequence similarity. Thus, the new approach significantly extends the applicability of comparative modeling.
Publisher

Year
Volume
57
Issue
1
Pages
125-133
Physical description
Dates
published
2010
received
2010-01-20
revised
2010-03-10
accepted
2010-03-19
(unknown)
2010-03-22
Contributors
  • Laboratory of Theory of Biopolymers, Faculty of Chemistry, University of Warsaw, Warszawa, Poland
  • Laboratory of Theory of Biopolymers, Faculty of Chemistry, University of Warsaw, Warszawa, Poland
  • Laboratory of Theory of Biopolymers, Faculty of Chemistry, University of Warsaw, Warszawa, Poland
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-abpv57p125kz
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