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On-the-fly Numerical Surface Integration for Finite-Difference Poisson-Boltzmann Methods

Most implicit solvation models require the definition of a molecular surface as the interface that separates the solute in atomic detail from the solvent approximated as a continuous medium. Commonly used surface definitions include the solvent accessible surface (SAS), the solvent excluded surface...

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Bibliographic Details
Main Authors: Cai, Qin, Ye, Xiang, Wang, Jun, Luo, Ray
Format: Artigo
Language:Inglês
Published: 2011
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3998210/
https://ncbi.nlm.nih.gov/pubmed/24772042
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200389p
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