Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations

Yang, Ying and Mahmoud, Amr H. and Lill, Markus A.. (2019) Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations. Journal of chemical information and modeling, 59 (1). pp. 38-42.

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Official URL: https://edoc.unibas.ch/74235/

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Co-solvent molecular dynamics (MD) simulations have recently become successful approaches in structure-based drug design but neglect important interactions such as halogen bonding. To be able to successfully model compound libraries containing halogenated ligands using co-solvent simulations, we investigate the use of halogenated benzene probes in co-solvent simulations on the two test systems human cathepsin L (hCatL) and the Y220C mutant of the tumor suppressor p53 (p53-Y220C). Our studies demonstrate that halogenated benzene probes indeed can unambiguously identify halogen-bonding interaction sites in the binding pocket and show superior correlation and ranking performance compared to standard co-solvent approaches.
Faculties and Departments:05 Faculty of Science > Departement Pharmazeutische Wissenschaften > Pharmazie > Computational Pharmacy (Lill)
UniBasel Contributors:Lill, Markus A.
Item Type:Article, refereed
Article Subtype:Further Journal Contribution
Note:Publication type according to Uni Basel Research Database: Journal item
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Last Modified:03 Jul 2020 15:09
Deposited On:03 Jul 2020 15:09

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