Figure 1:

Schematic illustration of Gaussian accelerated molecular dynamics (GaMD): biomolecular potential energy surface is smoothed by adding a harmonic boost potential that follows a Gaussian distribution. The original potential energy surface is shown in black. The modified potential energy surfaces obtained after adding the boost potential with different effective harmonic constants k₀ are shown in red (0.2), blue (0.4), cyan (0.6), purple (0.8), and yellow (1.0). Adapted with permission from Y. Miao, V.A. Feher, J.A. McCammon, Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation. J. Chem. Theory Comput. 2015, 11(8), 3584–3595.