Exploring tubulin-paclitaxel binding modes through extensive molecular dynamics simulations by Marine Bozdaganyan, Vladimir Fedorov, Ekaterina Kholina, Ilya Kovalenko, Nikita Gudimchuk, Philipp Orekhov

“…Our simulations reveal a spectrum of paclitaxel binding poses, correlated with conformational changes in neighboring residues, proposing the ligand (un)binding route. …”
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