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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: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Biophysical Society
2005
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| Assuntos: | |
| Acesso em linha: | 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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