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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...

पूर्ण विवरण

में बचाया:
ग्रंथसूची विवरण
मुख्य लेखकों: Nilsson, Lennart, Karshikoff, Andrey
स्वरूप: Artigo
भाषा:Inglês
प्रकाशित: Public Library of Science 2011
विषय:
ऑनलाइन पहुंच:https://ncbi.nlm.nih.gov/pmc/articles/PMC3103538/
https://ncbi.nlm.nih.gov/pubmed/21647418
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0020116
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