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Error assessment in molecular dynamics trajectories using computed NMR chemical shifts
Accurate chemical shifts for the atoms in molecular mechanics (MD) trajectories can be obtained from quantum mechanical (QM) calculations that depend solely on the coordinates of the atoms in the localized regions surrounding atoms of interest. If these coordinates are correct and the sample size is...
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| Publicado no: | Comput Theor Chem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5669388/ https://ncbi.nlm.nih.gov/pubmed/29109930 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.comptc.2016.11.025 |
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