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Published in 2019 at "Methods in molecular biology"
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…
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Keywords:
molecular dynamics;
energy;
simulation compute;
using molecular ... See more keywords