A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2022; you can also visit the original URL.
The file type is
AbstractRiboswitches are naturally occurring RNA elements that control bacterial gene expression by binding to specific small molecules. They serve as important models for RNA-small molecule recognition and have also become a novel class of targets for developing antibiotics. Here, we carried out conventional and enhanced-sampling molecular dynamics (MD) simulations, totaling 141.5 μs, to characterize the determinants of binding free energies and unbinding paths for the cognate and syntheticdoi:10.1101/2021.07.13.452201 fatcat:xpf3gvotqvbgtjhxhqaarrkg6a