Extended Data Fig. 10: ESP maps.
From: Experimental determination of partial charges with electron diffraction
Tyrosine (a-c) and Histidine (d-f): Comparison of the experimental electrostatic potential map (E-ESP, a/d respectively) with the quantum-mechanical electrostatic potential map (QM-ESP, b/e respectively). (c) and (f) show the orientation of the molecules, the next-neighbours composition for the QM maps, and highlight the protons (labelled yellow with “H”) responsible for the positive patches of the carboxyl groups and (for tyrosine, c) the hydroxyl group. QM-ESP computed with ORCA Version 6.0.171 and MULTIwfn66,70 with the B3LYP density functional and the 6-311G(d) basis set.
