Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding...
Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A
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Switzerland: MDPI
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Language
English
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Switzerland: MDPI
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The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK),...
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Full title
Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A
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TN_cdi_doaj_primary_oai_doaj_org_article_62723878dc24413aa11493f7293d61e3
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_62723878dc24413aa11493f7293d61e3
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules21040499
