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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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| 出版年: | J Biomol NMR |
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| 主要な著者: | , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2015
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| 主題: | |
| オンライン･アクセス: | 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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