Faculty Scholarly Dissemination Grants

Title

Carbonmonoxy Myoglobin Vibrational Frequency InvestigationCarbonmonoxy Myoglobin Vibrational Frequency Investigation

Department

Chemistry Department

College

College of Liberal Arts and Sciences

Disciplines

Physical Sciences and Mathematics

Abstract

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.

Conference Name

Midwest Undergraduate Computational Chemistry Conference

Conference Location

Ames, IA

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