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Article

Effect of Mutations on Smlt1473 Binding to Various Substrates Using Molecular Dynamics Simulations.

The journal of physical chemistry. B - 24 Apr 2025

Mondal Kinjal, Felton Samantha, Berger Bryan W, Klauda Jeffery B

Abstract excerpt

Smlt1473 is a polysaccharide lyase from Stenotrophomonas maltophilia whose crystal structure was solved recently by using X-ray crystallography. There was an effort to study the effect of mutations on the activity of Smlt1473 binding to various substrates like hyaluronic acid (HA), mannuronic acid (ManA), and alginate. In this study, we use molecular docking and molecular dynamics simulations to investigate the...

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PMID: 40215182
DOI: 10.1021/acs.jpcb.4c08753

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