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View article: Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsin
Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsin Open
Fragment‐based drug discovery (FBDD) aims to discover a set of small binding fragments that may be subsequently linked together. Therefore, in‐depth knowledge of the individual fragments' structural and energetic binding properties is esse…
View article: Design and Synthesis of Covalent Inhibitors of FabA
Design and Synthesis of Covalent Inhibitors of FabA Open
There is an urgent need for the development of new therapeutics with novel modes of action to target Gram-negative bacterial infections, due to resistance to current drugs. Previously, FabA, an enzyme in the bacterial type II fatty acid bi…
View article: A platform for target prediction of phenotypic screening hit molecules
A platform for target prediction of phenotypic screening hit molecules Open
Many drug discovery programmes, particularly for infectious diseases, are conducted phenotypically. Identifying the targets of phenotypic screening hits experimentally can be complex, time-consuming, and expensive. However, it would be val…
View article: Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies
Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies Open
Glutamine synthetase (GS) catalyzes ATP-dependent ligation of ammonia and glutamate to glutamine. Two mutations of human GS (R324C and R341C) were connected to congenital glutamine deficiency with severe brain malformations resulting in ne…