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Multiple pH Regime Molecular Dynamics Simulation for pK Calculations
Ionisation equilibria in proteins are influenced by conformational flexibility, which can in principle be accounted for by molecular dynamics simulation. One problem in this method is the bias arising from the fixed protonation state during the simulation. Its effect is mostly exhibited when the ion...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2011
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3103538/ https://www.ncbi.nlm.nih.gov/pubmed/21647418 http://dx.doi.org/10.1371/journal.pone.0020116 |