Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analysis
Rajat Kumar Jha, Rameez Jabeer Khan, Gizachew Muluneh Amera, Ekampreet Singh, Amita Pathak, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh
Topics & Concepts
Acinetobacter baumanniiVirtual screeningMolecular dynamicsComputational biologyChemistryEscherichia coliMolecular mechanicsBiologyMicrobiologyBacteriaBiochemistryGeneticsComputational chemistryPseudomonas aeruginosaGeneAntibiotic Resistance in BacteriaComputational Drug Discovery MethodsCancer therapeutics and mechanisms