Fig 1: Image of a molecular model
According to the William Webster dictionary, molecular model is a scale model showing the arrangement of atoms in a molecule (as of an organic compound). This can help us understand the spread of infectious disease like covid- 19 and how their structure influences their effect on humans, since every organic compound has a molecular model.
The pictorial representation of elemental arrangements provides a suitable means of understanding the constituents, and in some cases, an idea of the interaction of the constituents of the molecular model. Although it poses a challenge in the case of complex systems and interaction, molecular modelling provides an efficient way of studying protein-protein interactions and a piece of detailed information on how some protein residues interact with one other at the atomic level.
Everything organic in nature has a protein protein bond. The image bellows shows an example of the chemical bonds in protein.
Fig 2: Image of chemical bonds in proteins
With ideas drawn from other areas, mainly quantum and statistical mechanics, molecular modelling offers a compelling set of tools for translating essential physical principles to obtain high-resolution insight on relationships in the structure of bio-molecules. The modelling using a wide range of computational methods have steered both the interpretation and design of experiments on an extensive range of biological systems, contributing intensely to the understanding of how those systems function. So we encourage you to explore those fields and help solve any future problems.
Molecular modelling involves a group of computerized work that uses the laws of physics and supported with experimental data to analyse molecules in the system.
Fig 3: Image of a computer
That is to say that the most of science is now computerized. We can not stress the importance of ICT in the today’s world enough.
The analysed properties include the number and types of atoms, vibrational frequency of molecular systems, nature of the bonds, bond lengths, molecular energy, geometry optimization and enthalpy. The modelling can also describe molecular and biological properties such as nucleophilicity, electrophilicity, electrostatic potentials for understanding the structure-activity relationships needed to provide the rationale to drug design.
The modelling processes provide an excellent preliminary point for additional experiments with a proficient knowledge being very vital to guide the molecular modelling. The use of high performing computers in the simulation of the modelling processes together with improved algorithms allows for contributions from experts in other fields and the automation of the processes. Nevertheless, the level of accuracy is limited to the approximation and assumptions adopted in the models. The automation process can also permit non-specialist to use the models.
Fig 4: Molecular model of corona virus showing the interaction of elements
We can identify and solve these COVID-19 pandemic outbreak with proper understanding of these molecular modes. A virus, which is a molecular biological system, is a sub-microscopic infectious agent that can only replicates within the living cells of other organisms. The novel coronavirus can only survive within the cells of other organisms and outside a host cannot survive past a few hours. The molecular modelling of the interaction of the virus with hosts can provide insights into the properties of the system. Information from the modelling will be useful in understanding the interaction with the hosts, and the justification for drug design to take care of the virus.
Write out the knowledge you have gained and how it has helped expand your vision and ideas for your career choice.
1. Cohen, N.C., (1996). Guidebook on Molecular Modeling in Drug Design, first ed. Academic press, Inc., San Diego, CA, USA.
2. Saleh, N. A., Elhaes, H., & Ibrahim, M. (2017). Design and Development of Some Viral Protease Inhibitors by QSAR and Molecular Modeling Studies. Viral Proteases and Their Inhibitors, 25–58. doi:10.1016/b978-0-12-809712-0.00002-2
3. Weng, G. (2002). Exploring Protein–Protein Interactions by Peptide Docking Protocols. Methods in Enzymology, 577–586. doi:10.1016/s0076-6879(02)44741-6