Receptors are inherently dynamic and this flexibility is important to consider when constructing a model of molecular association. Conformations from molecular dynamics simulations, a well-established method for examining protein dynamics, can be used in virtual screening to account for flexibility in structure-based drug discovery. Different receptor configurations influence docking results. Molecular dynamics simulations can provide snapshots that improve virtual screening predictive power over known crystal structures, most likely as a result of sampling more relevant receptor conformations. Here we highlight some details and nuances of using such snapshots and evaluating them for predictive performance. © 2012 Springer Science+Business Media, LLC.
CITATION STYLE
Nichols, S. E., Baron, R., & McCammon, J. A. (2012). On the use of molecular dynamics receptor conformations for virtual screening. Methods in Molecular Biology, 819, 93–103. https://doi.org/10.1007/978-1-61779-465-0_7
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