Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's)
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DOI: 10.1021/acs.jcim.9b00106
Abstract: Cyclic nucleotide phosphodiesterases (PDE's) are metalloenzymes that play a key role in regulating the levels of the ubiquitous second messengers, cyclic adenosine monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP). In humans, 11 PDE protein families… read more here.
Keywords: phosphodiesterases pde; perturbation fep; study; energy perturbation ... See more keywords