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Article

Engineering affinity of humanized ScFv targeting CD147 antibody: A combined approach of mCSM-AB2 and molecular dynamics simulations.

Journal of molecular graphics & modelling - 1 Dec 2024

Pamonsupornwichit Thanathat, Kodchakorn Kanchanok, Udomwong Piyachat, Sornsuwan Kanokporn, Weechan Anuwat, Juntit On-Anong, Nimmanpipug Piyarat, Tayapiwatana Chatchai

Abstract excerpt

This study aims to assess the effectiveness of mCSM-AB2, a graph-based signature machine learning method, for affinity engineering of the humanized single-chain Fv anti-CD147 (HuScFvM6-1B9). In parallel, molecular dynamics (MD) simulations were used to gain valuable insights into the dynamics and affinity of the HuScFvM6-1B9-CD147 complex. The result analysis involved integrating free energy changes calculated...

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PMID: 39405982
DOI: 10.1016/j.jmgm.2024.108884

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