Vibrational Stark effect spectroscopy provides a way of measuring electrostatic interactions within protein environments by use of a calibrated probe, or functional group contained in the system. Our goal is to quantify the relative electrostatic contributions of residues surrounding the catalytic reaction center in ketosteroid isomerase compared to published vibrational Stark effect experiments. In addition, we attempt to understand how polarization and solvent effects influence the electric field at the position of the probe, directly or indirectly, via side chain conformation of neighboring residues.

Prediction of Stark shift in ketosteroid isomerase via molecular dynamics and quantum mechanic calculations

256th National Meeting (2018)

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