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Constant pH Molecular Dynamics with Proton Tautomerism

The current article describes a new two-dimensional λ-dynamics method to include proton tautomerism in continuous constant pH molecular dynamics (CPHMD) simulations. The two-dimensional λ-dynamics framework is used to devise a tautomeric state titration model for the CPHMD simulations involving carb...

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Main Authors: Khandogin, Jana, Brooks, Charles L.
Formáid: Artigo
Teanga:Inglês
Foilsithe: Biophysical Society 2005
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC1366513/
https://ncbi.nlm.nih.gov/pubmed/15863480
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.061341
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