UNRES-GPU for physics-based coarse-grained simulations of protein systems at biological time- and size-scales

SUMMARY: The UNited RESisdue (UNRES) package for coarse-grained simulations, which has recently been optimized to treat large protein systems, has been implemented on Graphical Processor Units (GPUs). An over 100-time speed-up of the GPU code (run on an NVIDIA A100) with respect to the sequential co...

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Detalles Bibliográficos
Autores principales: Ocetkiewicz, Krzysztof M, Czaplewski, Cezary, Krawczyk, Henryk, Lipska, Agnieszka G, Liwo, Adam, Proficz, Jerzy, Sieradzan, Adam K, Czarnul, Paweł
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2023
Materias:
Applications Note
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10307937/
https://www.ncbi.nlm.nih.gov/pubmed/37338530
http://dx.doi.org/10.1093/bioinformatics/btad391

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10307937/
https://www.ncbi.nlm.nih.gov/pubmed/37338530
http://dx.doi.org/10.1093/bioinformatics/btad391

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