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ATP and its N(6)-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis
In this work we used a combination of classical molecular dynamics and simulated annealing techniques to shed more light on the conformational flexibility of 12 adenosine triphosphate (ATP) analogues in a water environment. We present simulations in AMBER force field for ATP and 12 published analogu...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer-Verlag
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3096017/ https://ncbi.nlm.nih.gov/pubmed/20668896 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-010-0808-3 |
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