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Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field
DFT calculations have been used to develop improved descriptions of the torsional energetics for nucleosides and nucleotides in the OPLS-AA force field. Scans of nucleotide dihedral angles (γ, χ, and β) and methyl phosphates provided the bases for the new torsional parameters. In addition, the angle...
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| Gepubliceerd in: | Chem Phys Lett |
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| Hoofdauteurs: | , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2017
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5821430/ https://ncbi.nlm.nih.gov/pubmed/29479109 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2017.02.049 |
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