34th IUPAP Conference on Computational Physics(CCP2023)

Presentation information

Keynote talk

Keynote

Bernard R Brooks

Mon. Aug 7, 2023 9:50 AM - 10:30 AM 301 (Room 2) (3F)

Chair: Michael Klein (Institute for Computational Molecular Science, Temple University)

9:50 AM - 10:30 AM

[K5-01] Using machine learning for predicting protonation states and understanding the role of protonation states for ion channel selectivity via ion modulated changes of selectivity filter pKa values

*Bernard R Brooks1, Ada Y Chen1,2, Ana Damjanovic2 (1. National Heart, Lung, and Blood Institute (United States of America), 2. John Hopkins University (United States of America))

On-demand video

Keywords:pKa prediction, machine learning, protonation states, ion channel, selectivity

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