Toward Accurate RNA Folding Thermodynamics: Evaluation of Enhanced Sampling Methods for Force Field Benchmarking
Petra Kührová, Vojtěch Mlýnský, Ivo Frébort, Jitka Frébortová, Michal Otyepka, Jiřı́ Šponer, Pavel Banáš
This study evaluates enhanced sampling methods for RNA force field benchmarking using an 8-mer tetraloop, finding T-REMD most robust for accurate folding free energy estimates.
Journal of Chemical Theory and Computation · May 14, 2026Peer-reviewedBiophysics