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Performance of Protein-Ligand Force Fields for the Flavodoxin - Flavin Mononucleotide System
The ability to accurately perform molecular dynamics and free energy perturbation calculations for protein-ligand systems is of broad interest to the biophysical and pharmaceutical sciences. In this work, several popular force fields are evaluated for reproducing experimental properties of the flavo...
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| Udgivet i: | J Phys Chem Lett |
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| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2016
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5813475/ https://ncbi.nlm.nih.gov/pubmed/27441982 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b01229 |
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