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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...

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Hlavní autoři: Kang, Jiyoung, Hagiwara, Yohsuke, Tateno, Masaru
Médium: Artigo
Jazyk:Inglês
Vydáno: Hindawi Publishing Corporation 2012
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3321478/
https://ncbi.nlm.nih.gov/pubmed/22536015
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1155/2012/236157
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