Figure 1.

Scheme illustration of Gaussian accelerated molecular dynamics (GaMD). When the threshold energy is set to the maximum potential (E=Vmax), the system potential energy surface is smoothened by adding a harmonic boost potential that follows Gaussian distribution. The coefficient k₀ in the range of 0−1 determines the magnitude of the applied boost potential. With greater k₀, higher boost potential is added to the original energy surface in conventional molecular dynamics (cMD), which provides enhanced sampling of biomolecules across decreased energy barriers. Adapted with permission from Miao et al. (2015). Copyright 2015 American Chemical Society. https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00436. Further permissions related to the material excerpted should be directed to the American Chemical Society.