An Introductory Classroom Exercise on Molecular Model Building and Energy Minimization: Students’ Approaches and Difficulties

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 20 (2015) pp 327-331

An Introductory Classroom Exercise on Molecular Model Building and Energy Minimization: Students’ Approaches and Difficulties

Andrés Alberto Poeylaut-Palena, Luciana Méndez and María de los Ángeles Laborde*

Instituto de Química Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas – Universidad Nacional de Rosario, Argentina, laborde@iquir-conicet.gov.ar
Received October 5, 2015. Accepted November 6, 2015.

Published: 18 November 2015

Abstract. In an increasingly digital world, computing technology plays a key role in the understanding, teaching and development of science disciplines. Modern molecular modeling involves the use of computers that can calculate physical properties of molecules and manipulate images in three dimensions. In this study, we present a learning module for the understanding of molecular modeling essentials. It is an introductory exercise for students who are not familiar with the field of computational chemistry and which can be delivered by professors who are not necessarily experts in such field. This classroom exercise is designed to be carried out following detailed instructions that make software handling straightforward. Students will be able to understand issues related to molecular model building and energy minimization. In addition, this learning module not only deals with molecular modeling but also helps students improve the learning processes of basic concepts such as resonance structures or conformational energy of structures with different dihedral angles. This is accomplished by providing new and modern alternatives for knowledge acquisition and result assessment.

Key Words: Laboratories and Demonstrations; organic chemistry; NMR Spectroscopy; HPLC-MS; hands-on learning

(*) Corresponding author. (E-mail: laborde@iquir-conicet.gov.ar )

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Supporting Materials:

The student Study Guide Computational Chemistry I and crystallographic structure of estradiol is available. (526 KB)