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Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations
2018
Biochemical and Biophysical Research Communications - BBRC
Membrane receptors constitute major targets for pharmaceutical intervention. Drug design efforts rely on the identification of ligand binding poses. However, the limited experimental structural information available may make this extremely challenging, especially when only low-resolution homology models are accessible. In these cases, the predictions may be improved by molecular dynamics simulation approaches. Here we review recent developments of multiscale, hybrid molecular
doi:10.1016/j.bbrc.2018.01.160
pmid:29409902
fatcat:wxl25mf5yrafbcu4pjuouqh4ey