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Constant-pH Brownian Dynamics Simulations of a Protein near a Charged Surface

[Image: see text] We have developed a rigid-body Brownian dynamics algorithm that allows for simulations of a globular protein suspended in an ionic solution confined by a charged planar boundary, with an explicit treatment of pH-dependent protein protonation equilibria and their couplings to the el...

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Veröffentlicht in:ACS Omega
Hauptverfasser: Antosiewicz, Jan M., Długosz, Maciej
Format: Artigo
Sprache:Inglês
Veröffentlicht: American Chemical Society 2020
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7689933/
https://ncbi.nlm.nih.gov/pubmed/33251463
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c04817
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