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Numerical Interpretation of Molecular Surface Field in Dielectric Modeling of Solvation

Continuum solvent models, particularly those based on the Poisson-Boltzmann equation (PBE), are widely used in the studies of biomolecular structures and functions. Existing PBE developments have been mainly focused on how to obtain more accurate and/or more efficient numerical potentials and energi...

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Pubblicato in:J Comput Chem
Autori principali: Wang, Changhao, Xiao, Li, Luo, Ray
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2017
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5464005/
https://ncbi.nlm.nih.gov/pubmed/28318096
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24782
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