Carbonmonoxy Myoglobin Vibrational Frequency InvestigationCarbonmonoxy Myoglobin Vibrational Frequency Investigation
College of Liberal Arts and Sciences
Physical Sciences and Mathematics
A computational study of the vibrational frequency of carbon monoxide bound to myoglobin has been resumed with a new approach. Previously, the carbon monoxide vibration had been considered a local vibrational mode where only the oxygen oscillates along the bond and the carbons position is fixed. New calculations now show that the vibration is more accurately represented by a normal mode where both the carbon and oxygen are oscillating along the bond. Quantum mechanical calculations are being performed in order to characterize the vibration and relate it to other parameters, which can be used to generate a classical mechanical simulation of carbonmonoxy myoglobin.
Midwest Undergraduate Computational Chemistry Conference
Lawrence, Christopher and Esch, Michael, "Carbonmonoxy Myoglobin Vibrational Frequency InvestigationCarbonmonoxy Myoglobin Vibrational Frequency Investigation" (2015). Faculty Scholarly Dissemination Grants. 540.