Article

Fly-Casting with Ligand–Sliding and Orientational Selection to Support the Complex Formation of a GPCR and a Middle-Sized Flexible Molecule

2022-03-09

Abstract excerpt

A GA-guided multidimensional virtual-system coupled molecular dynamics (GA-mD-VcMD) simulation was performed to elucidate a binding mechanism of a middle-sized flexible molecule, bosentan, to a GPCR protein, human endothelin receptor type B (hETB). GA-mD-VcMD is one of generalized ensemble methods and produces a free-energy landscape of the ligand-receptor binding by searching large-scale motions accompanied with...

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Literature Corpus work: 191c5e4b-27c9-5766-bff4-4e593111afab
DOI: 10.21203/rs.3.rs-1415525/v1

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Fly-Casting with Ligand–Sliding and Orientational Selection to Support the Complex Formation of a GPCR and a Middle-Sized Flexible MoleculeDOI 10.21203/rs.3.rs-1415525/v1Read

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