Ab initio protein modeling of BK channel B1-subunit: combining Rosetta and enhanced samplimg molecular dynamics

LLANOS MANUEL; GAVERNET LUCIANA

Congreso; 9th Argentinian Congress of Bioinformatic and Computational Biology; 2018

We have combined contact guided ab-initio modeling with enhanced sampling molecular dynamics and high-resolution protein refinement, to propose a structural model of the BK β1-subunit. This model will help us to understand the modulation mechanism of the BK channel by this subunit, as well as to identify novel compounds targeting this PPI with potential therapeutic applications.