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Robustness and Efficiency of Poisson-Boltzmann Modeling on GPUs
Poisson-Boltzmann equation (PBE)-based continuum electrostatics models have been widely used in modeling electrostatic interactions in biochemical processes, particularly in estimating protein-ligand binding affinities. Fast convergence of PBE solvers is crucial in binding affinity computations as n...
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| Vydáno v: | J Chem Inf Model |
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| Hlavní autoři: | , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6430105/ https://ncbi.nlm.nih.gov/pubmed/30550277 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00761 |
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