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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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| Vydáno v: | Chem Phys Lett |
|---|---|
| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2017
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| Témata: | |
| On-line přístup: | 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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