Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations

Carlos Sequeiros-Borja,Bartlomiej Surpeta, Igor Marchlewski,Jan Brezovsky

MethodsX（2023）

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摘要

•The divide-and-conquer approach generates tunnel clusters that are equivalent to the ones obtained when the entire trajectory is analyzed directly by CAVER3.•Using the divide-and-conquer approach, the runtime and RAM required for tunnel analysis are considerably reduced at least fourfold.

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关键词

Transport tunnels,Molecular dynamics simulations,Proteins,High-throughput workflow

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