Using Molecular Dynamics Free Energy Simulation to Compute Binding Affinities of DNA G-Quadruplex Ligands.
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DOI: 10.1007/978-1-4939-9666-7_10
Abstract: We provide a practical guide for using molecular dynamics simulation to compute the binding affinity of small molecules in complex with G-quadruplex DNA. Such calculations have a number of applications, such as rescoring docking results… read more here.
Keywords: molecular dynamics; energy; simulation compute; using molecular ... See more keywords