Towards Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Corrections
V. Mlynsky, M. Janecek, P. Kuhrova, T. Frohlking, M. Otyepka, G. Bussi, P. Banas, J. Sponer
This study compares enhanced sampling techniques and force field corrections for RNA tetraloop folding simulations, finding that combining REST2 with ST-MetaD improves sampling efficiency and that force field modifications stabilize native states.
bioRxiv · Nov 30, 2021 · PreprintBiophysics