Figure 1.

Thermal motions of an alanine dipeptide in Langevin dynamics and in self-guided Langevin dynamics simulations. Atoms are drawn as sticks. Carbon, oxygen, nitrogen, and hydrogen atoms are colored as grey, red, blue, and white, respectively. In LD, all motions have kinetic energies equivalent to a temperature of T, while in SGLD, low frequency motion gain more kinetic energy, becoming hotter, and high frequency motions lose some kinetic energy, becoming cooler. It is the low frequency motion that controls the conformational searching, therefore, SGLD achieves enhanced conformational searching ability without raising temperature.