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AFNMR: Automated Fragmentation Quantum mechanical Calculation of NMR Chemical shifts for Biomolecules
We evaluate the performance of the automated fragmentation quantum mechanics/molecular mechanics approach (AF-QM/MM) on the calculation of protein and nucleic acid NMR chemical shifts. The AF-QM/MM approach models solvent effects implicitly through a set of surface charges computed using the Poisson...
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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/PMC6556433/ https://ncbi.nlm.nih.gov/pubmed/26232926 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10858-015-9970-3 |
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