Gaussian accelerated Molecular Dynamics - Thermodynamic Integration (GaMD-TI): Improved alchemical free energy calculations with enhanced sampling
Yinglong Miao, Skanda Sastry, Jinan Wang, Aamir Mehmood, Michael Tae-jong Kim
This paper introduces GaMD-TI, a method combining Gaussian accelerated MD with TI to improve free energy calculations by enhancing conformational sampling in alchemical transformations.
bioRxiv · Sep 3, 2026 · PreprintBiochemistry