Niveles de abertura como estrategia de enseñanza en la simulación de espectros de absorción de rayos-X (XAS). Aplicados a modelos biomoleculares.
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Date
2020-06-05
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Universidad Antonio Nariño
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http://purl.org/coar/resource_type/c_7a1f
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Abstract
Computational approaches to simulate spectra of multiple analytical techniques and
evaluations of experimental data have gained importance in recent years in teaching
at the undergraduate level. This manuscript presents a teaching strategy that trains
students in the basic skills of obtaining simulated spectra within the framework of the
ATOMS, ARTEMIS, ATHENA software. In addition, students can simulate X-ray
absorption spectra (XAS) from various prosthetic groups with high biological
relevance, a cornerstone of the enzyme, and a key topic in many undergraduate
biochemistry courses. Additionally, students can simulate X-ray absorption spectra
(XAS) from various prosthetic groups with high biological relevance, a cornerstone
of the enzyme, and a key topic in many undergraduate biochemistry courses.
Several examples of spectrum simulation are introduced here from available
crystallographic information for various types of hemoglobin, vitamin b12, rubredoxin
and carbonic anhydrase. In addition, an example of molecular refinement and an
XAS application were applied to understand bacterial metabolic processes. This
practice develops understanding in the areas of bioinorganic chemistry,
spectroscopy, coding skills, and XAS spectrum analysis. An application-based guide
for undergraduate students was obtained.