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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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Detalles Bibliográficos
Publicado en:J Chem Inf Model
Autores principales: Qi, Ruxi, Luo, Ray
Formato: Artigo
Lenguaje:Inglês
Publicado: 2018
Materias:
Acceso en línea: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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