10.1371/journal.pone.0075992.g007
Ryan G. Coleman
Ryan G.
Coleman
Michael Carchia
Michael
Carchia
Teague Sterling
Teague
Sterling
John J. Irwin
John J.
Irwin
Brian K. Shoichet
Brian K.
Shoichet
Ligand Building Explanations.
Public Library of Science
2013
2013-10-01 02:20:10
Figure
https://plos.figshare.com/articles/figure/_Ligand_Building_Explanations_/812348
<p>At left, several conformations of a ligand built with electrostatics off. At right the same ligand built with electrostatics on. The MMFF94S energies from OMEGA are shown below each pose. The bottom conformation on either side is the lowest energy conformation according to either energy function. The scales at either side are the differences in energy score from the best conformation to the shown conformation, this is the energy window used in construction.</p>