Qualitative Prediction of Ligand Dissociation Kinetics from Focal Adhesion Kinase Using Steered Molecular Dynamics

Qualitative Prediction of Ligand Dissociation Kinetics from Focal Adhesion Kinase Using Steered Molecular Dynamics

Most early-stage drug discovery projects focus on equilibrium binding affinity to the target alongside selectivity and other pharmaceutical properties. Since many approved drugs have nonequilibrium binding characteristics, there has been increasing interest in optimizing binding kinetics early in th...

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Bibliografiska uppgifter
Huvudupphovsmän:	Justin Spiriti, Chung F. Wong
Materialtyp:	Artikel
Språk:	English
Publicerad:	MDPI AG 2021-01-01
Serie:	Life
Ämnen:	focal adhesion kinase drug-binding kinetics free energy methods umbrella sampling steered molecular dynamics
Länkar:	https://www.mdpi.com/2075-1729/11/2/74

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