Stereochemical errors and their implications for molecular dynamics simulations
Biological molecules are often asymmetric with respect to stereochemistry, and correct stereochemistry is essential to their function. Molecular dynamics simulations of biomolecules have increasingly become an integral part of biophysical research. However, stereochemical errors in biomolecular stru...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
23 May 2011
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| In: |
BMC bioinformatics
Year: 2011, Volume: 12, Issue: 1, Pages: 1-9 |
| ISSN: | 1471-2105 |
| DOI: | 10.1186/1471-2105-12-190 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1186/1471-2105-12-190
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| Author Notes: | Eduard Schreiner, Leonardo G. Trabuco, Peter L. Freddolino and Klaus Schulten |
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| 520 | |a Biological molecules are often asymmetric with respect to stereochemistry, and correct stereochemistry is essential to their function. Molecular dynamics simulations of biomolecules have increasingly become an integral part of biophysical research. However, stereochemical errors in biomolecular structures can have a dramatic impact on the results of simulations. | ||
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