Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations

被引：0
|
作者：
Marianna Stampolaki
Ioannis Stylianakis
Helen I. Zgurskaya
Antonios Kolocouris
机构：
[1] National and Kapodistrian University of Athens,Laboratory of Medicinal Chemistry, Section of Pharmaceutical Chemistry, Department of Pharmacy
[2] University of Oklahoma,Department of Chemistry and Biochemistry
[3] Stephenson Life Sciences Research Center,Department of NMR
[4] Max Planck Institute for Multidisciplinary Sciences,Based Structural Biology
来源：
Journal of Computer-Aided Molecular Design | 2023年 / 37卷
关键词：
SQ109; MD simulations; Alchemical relative binding free energy; MM-GBSA; MmpL3; Binding affinities;
D O I：
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中图分类号：
学科分类号：
摘要：
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页码：245 / 264
页数：19
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