Source:http://linkedlifedata.com/resource/pubmed/id/20134068
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
2
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| pubmed:dateCreated |
2010-2-5
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| pubmed:abstractText |
Biomolecular modelling has provided computational simulation based methods for investigating biological processes from quantum chemical to cellular levels. Modelling such microscopic processes requires atomic description of a biological system and conducts in fine timesteps. Consequently the simulations are extremely computationally demanding. To tackle this limitation, different biomolecular models have to be integrated in order to achieve high-performance simulations. The integration of diverse biomolecular models needs to convert molecular data between different data representations of different models. This data conversion is often non-trivial, requires extensive human input and is inevitably error prone. In this paper we present an automated data conversion method for biomolecular simulations between molecular dynamics and quantum mechanics/molecular mechanics models. Our approach is developed around an XML data representation called BioSimML (Biomolecular Simulation Markup Language). BioSimML provides a domain specific data representation for biomolecular modelling which can effciently support data interoperability between different biomolecular simulation models and data formats.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:citationSubset |
IM
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| pubmed:status |
MEDLINE
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| pubmed:issn |
1613-4516
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:volume |
5
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:meshHeading | |
| pubmed:year |
2008
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| pubmed:articleTitle |
Converting biomolecular modelling data based on an XML representation.
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| pubmed:affiliation |
Computing Laboratory, University of Oxford, Oxford OX1 3QD, UK. yudong.sun@comlab.ox.ac.uk
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| pubmed:publicationType |
Journal Article
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