Elena Cooper
Pronouns: she/her
Research Mentor(s): Shelly Flagel
Research Mentor School/College/Department: Psychiatry/MBNI / Medicine
Program: UROP
Session: Session 6 (3:40pm – 4:30pm)
Authors: Cherry Meyer, Kylie Rice, Lior Cooper
Abstract
Cobalamins are biologically relevant molecules composed of a corrin ring with a cobalt at the center. Important for their function as a cofactor in DNA synthesis, Cobalamins are essential to human life. Co-TDHC is a Cobalamin derivative of special interest to researchers because of its theoretical use in reactions. In order to fully understand the full chemical potential of these Cobalamins the structure must be fully analyzed. X-ray absorption near edge structure (XANES) is a type of spectroscopy technique used to examine the electronic structure of a molecule and how that structure changes at excited states. These measurements are taken at large Synchrotrons and free electron lasers such as the European XFEL in Hamburg. To simulate the experimental results from XFEL measurements, the program Finite Difference Method Near Edge Structure (FDMNES) solves the Schrödinger equation to give electron density and virtually provide XANES spectra. By creating FDMNES spectra for Cobalamins with known structures such as CoTPP and Co(II)phthalocyanine and comparing them to the experimental data, we can improve the accuracy of FDMNES for molecules with less certain structures such as Co-TDHC.
