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Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid

We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecula...

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Bibliografski detalji
Izdano u:J Chem Phys
Glavni autori: Xiao, Li, Luo, Ray
Format: Artigo
Jezik:Inglês
Izdano: AIP Publishing LLC 2017
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC5720894/
https://ncbi.nlm.nih.gov/pubmed/29221408
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5016052
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