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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Detalles Bibliográficos
Autores principales: Gruszczyński, Paweł, Smalara, Krzysztof, Obuchowski, Michał, Kaźmierkiewicz, Rajmund
Formato: Texto
Lenguaje:English
Publicado: Springer-Verlag 2010
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3096017/
https://www.ncbi.nlm.nih.gov/pubmed/20668896
http://dx.doi.org/10.1007/s00894-010-0808-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3096017/
https://www.ncbi.nlm.nih.gov/pubmed/20668896
http://dx.doi.org/10.1007/s00894-010-0808-3

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