Combining classical molecular docking with self-consistent charge density-functional tight-binding computations for the efficient and quality prediction of ligand binding structure
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DOI: 10.1177/17475198221101999
Abstract: To improve the successful prediction rate of the existing molecular docking methods, a new docking approach is proposed that consists of three steps: generating an ensemble of docked poses with a conventional docking method, performing… read more here.
Keywords: functional tight; tight binding; charge density; self consistent ... See more keywords