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Accelerated CDOCKER with GPUs, parallel simulated annealing and fast Fourier transforms

Fast Fourier transform (FFT)-based protein ligand docking together with parallel simulated annealing for both rigid and flexible receptor docking are implemented on graphical processing unit (GPU) accelerated platforms to significantly enhance the throughput of the CDOCKER and flexible CDOCKER — the...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Ding, Xinqiang, Wu, Yujin, Wang, Yanming, Vilseck, Jonah Z., Brooks, Charles L.
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7495732/
https://ncbi.nlm.nih.gov/pubmed/32374996
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00145
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