Figure 3.

Sampling of χ angles during molecular dynamics simulation of a single tyrosine of alpha-Momorcharin protein in the presence of explicit solvent (A) or the grid (B) with enhanced sampling (C). The simulations started from the apo structure (PDBID: 1AHC) begin at the green triangle and sample the rotameric states shown in green circles. Alternatively, the blue triangle was the starting rotameric state for the holo structure (PDBID: 1AHB) and the states sampled are shown in blue circles.