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Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics ()
Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: 1) What is the effect of spa...
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| Auteurs principaux: | , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2014
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4165709/ https://ncbi.nlm.nih.gov/pubmed/25142416 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23713 |
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