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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Bibliographic Details
Published in:J Chem Theory Comput
Main Authors: Ding, Xinqiang, Wu, Yujin, Wang, Yanming, Vilseck, Jonah Z., Brooks, Charles L.
Format: Artigo
Language:Inglês
Published: 2020
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Article
Online Access: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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