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Using Sculptor and Situs for Simultaneous Assembly of Atomic Components into Low-Resolution Shapes

Identifieur interne : 001C95 ( Pmc/Checkpoint ); précédent : 001C94; suivant : 001C96

Using Sculptor and Situs for Simultaneous Assembly of Atomic Components into Low-Resolution Shapes

Auteurs : Stefan Birmanns [États-Unis] ; Mirabela Rusu [États-Unis] ; Willy Wriggers [États-Unis]

Source :

RBID : PMC:3352678

Abstract

We describe an integrated software system called Sculptor that combines visualization capabilities with molecular modeling algorithms for the analysis of multi-scale data sets. Sculptor features extensive special purpose visualization techniques that are based on modern GPU programming and are capable of representing complex molecular assemblies in real-time. The integration of graphics and modeling offers several advantages. The user interface not only eases the usually steep learning curve of pure algorithmic techniques, but it also permits instant analysis and post-processing of results, as well as the integration of results from external software. Here, we implemented an interactive peak-selection strategy that enables the user to explore a preliminary score landscape generated by the colores tool of Situs. The interactive placement of components, one at a time, is advantageous for low-resolution or ambiguously shaped maps, which are sometimes difficult to interpret by the fully automatic peak selection of colores. For the subsequent refinement of the preliminary models resulting from both interactive and automatic peak selection, we have implemented a novel simultaneous multi-body docking in Sculptor and Situs that softly enforces shape complementarities between components using the normalization of the cross-correlation coefficient. The proposed techniques are freely available in Situs version 2.6 and Sculptor version 2.0.


Url:
DOI: 10.1016/j.jsb.2010.11.002
PubMed: 21078392
PubMed Central: 3352678


Affiliations:

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PMC:3352678

Le document en format XML

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that combines visualization capabilities with molecular modeling algorithms for the analysis of multi-scale data sets.
<italic>Sculptor</italic>
features extensive special purpose visualization techniques that are based on modern GPU programming and are capable of representing complex molecular assemblies in real-time. The integration of graphics and modeling offers several advantages. The user interface not only eases the usually steep learning curve of pure algorithmic techniques, but it also permits instant analysis and post-processing of results, as well as the integration of results from external software. Here, we implemented an interactive peak-selection strategy that enables the user to explore a preliminary score landscape generated by the
<italic>colores</italic>
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<italic>Situs</italic>
. The interactive placement of components, one at a time, is advantageous for low-resolution or ambiguously shaped maps, which are sometimes difficult to interpret by the fully automatic peak selection of
<italic>colores</italic>
. For the subsequent refinement of the preliminary models resulting from both interactive and automatic peak selection, we have implemented a novel simultaneous multi-body docking in
<italic>Sculptor</italic>
and
<italic>Situs</italic>
that softly enforces shape complementarities between components using the normalization of the cross-correlation coefficient. The proposed techniques are freely available in
<italic>Situs</italic>
version 2.6 and
<italic>Sculptor</italic>
version 2.0.</p>
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Corresponding author. Fax: +1 713 500 3907,
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<abstract>
<p id="P2">We describe an integrated software system called
<italic>Sculptor</italic>
that combines visualization capabilities with molecular modeling algorithms for the analysis of multi-scale data sets.
<italic>Sculptor</italic>
features extensive special purpose visualization techniques that are based on modern GPU programming and are capable of representing complex molecular assemblies in real-time. The integration of graphics and modeling offers several advantages. The user interface not only eases the usually steep learning curve of pure algorithmic techniques, but it also permits instant analysis and post-processing of results, as well as the integration of results from external software. Here, we implemented an interactive peak-selection strategy that enables the user to explore a preliminary score landscape generated by the
<italic>colores</italic>
tool of
<italic>Situs</italic>
. The interactive placement of components, one at a time, is advantageous for low-resolution or ambiguously shaped maps, which are sometimes difficult to interpret by the fully automatic peak selection of
<italic>colores</italic>
. For the subsequent refinement of the preliminary models resulting from both interactive and automatic peak selection, we have implemented a novel simultaneous multi-body docking in
<italic>Sculptor</italic>
and
<italic>Situs</italic>
that softly enforces shape complementarities between components using the normalization of the cross-correlation coefficient. The proposed techniques are freely available in
<italic>Situs</italic>
version 2.6 and
<italic>Sculptor</italic>
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