Effect of sampling on BACE‐1 ligands binding free energy predictions via MM‐PBSA calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24839
Abstract: The BACE‐1 enzyme is a prime target to find a cure to Alzheimer's disease. In this article, we used the MM‐PBSA approach to compute the binding free energies of 46 reported ligands to this enzyme.… read more here.
Keywords: bace; effect sampling; bace ligands; sampling bace ... See more keywords