BiophysicsbioRxivPreprint
Predicting residue ionization of OmpF channel using Constant pH Molecular Dynamics as benchmarking
Ernesto Tavares Neto, Marcel Aguilella‐Arzo, Vicente Manuel Aguilella
The paper benchmarks pKa prediction methods for OmpF channel using Constant pH Molecular Dynamics and finds existing methods fail to capture membrane-embedded channel specificities.
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