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when to use polarized water model?
- junfeng
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11 years 2 months ago #1403
by junfeng
when to use polarized water model? was created by junfeng
May I ask under what circumstances are suggested using the polarized water model? i.e. I am interested in protein-lipid association/interaction. Which water model should I use?
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- xavier
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11 years 1 month ago #1431
by xavier
Replied by xavier on topic when to use polarized water model?
The regular water model has been successfully used this kind of application. The polarizable water model is useful for systems in which the electrostatic interactions are expected to play an important role: transport of ions across a membrane bilayer, transmembrane pore formation, etc ...
The improvement is due to the consideration of "explicit" screening of the electrostatic interactions by the waters instead of implicitly by the dielectric screening constant. It also integrates the different screening in the aqueous media and the membrane patch.
The improvement is due to the consideration of "explicit" screening of the electrostatic interactions by the waters instead of implicitly by the dielectric screening constant. It also integrates the different screening in the aqueous media and the membrane patch.
junfeng wrote: May I ask under what circumstances are suggested using the polarized water model? i.e. I am interested in protein-lipid association/interaction. Which water model should I use?
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