Essential Considerations for Free Energy Calculations of RNA-Small Molecule Complexes: Lessons from Theophylline-Binding RNA Aptamer
Ali Rasouli, Frank C. Pickard, Sreyoshi Sur, Alan M. Grossfield, Mehtap Işık
This study evaluates free energy calculations for RNA-small molecule complexes, finding that Mg2+ placement and buffer conditions significantly affect binding affinity predictions.
Journal of Chemical Information and Modeling · Dec 19, 2024Peer-reviewedBiophysics