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Evaluating Amber force fields using computed NMR chemical shifts
NMR chemical shifts can be computed from molecular dynamics (MD) simulations using a template matching approach and a library of conformers containing chemical shifts generated from ab initio quantum calculations. This approach has potential utility for evaluating the force fields that underlie thes...
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| Publicado no: | Proteins |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6193454/ https://ncbi.nlm.nih.gov/pubmed/28688107 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.25350 |
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