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Converging Nuclear Magnetic Shielding Calculations with Respect to Basis and System Size in Protein Systems
Ab initio chemical shielding calculations greatly facilitate the interpretation of nuclear magnetic resonance (NMR) chemical shifts in biological systems, but the large sizes of these systems requires approximations in the chemical models used to represent them. Achieving good convergence in the pre...
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| Vydáno v: | J Biomol NMR |
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| Hlavní autoři: | , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2015
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4512207/ https://ncbi.nlm.nih.gov/pubmed/25993979 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10858-015-9947-2 |
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