A Computational Methodology to Screen Activities of Enzyme Variants
Figure 5
Hydrogen bonding network rearrangement.
A. Model (b) overview showing the location of the residues undergoing different rearrangement in optimizations using NDDO cutoff of 12 or 15 Å, respectively. SUB: Substrate. B. Detail view of initial starting geometry. C./D. Hydrogen bonding network after optimization using NDDO cutoff of 12 Å or 15 Å, respectively.