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Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation
Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to eval...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Hindawi Publishing Corporation
2012
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3321478/ https://www.ncbi.nlm.nih.gov/pubmed/22536015 http://dx.doi.org/10.1155/2012/236157 |