When you think of Chemistry, your imagination leads you to the labs filled with colorful chemicals, a chemist wearing a white lab coat, gloves, and goggles, maybe even setting a little explosion while experimenting with those chemicals. That’s a fun imagination. Well, for centuries, people have had the same idea. But beyond this simple idea of chemistry, there is a world where pathbreaking chemical discoveries are made. Interestingly, these discoveries are not made in that laboratory filled with chemicals but in the heart of a computer. Welcome to the world of computational chemistry, where we don’t just visualize molecules, we simulate, design, and understand them from the core.
Now comes the question of what exactly is Computational Chemistry? In simple words, it is a branch of chemistry that solves chemical problems by computer simulation. To sum up, computational chemistry is like a flight simulator for molecules. You know what a flight simulator is, right? It is a fun way for pilots to train that uses physics like aerodynamics and gravity to predict how an airplane will behave under specific conditions. Similarly, Computational Chemistry is a fun way to simulate how atoms and molecules behave under the laws of quantum mechanics and classical physics.
Back in the old days, designing and visualizing molecules was quite a laborious task. It used to take hundreds of hours, a huge number of scientists to finish designing a single molecule. But now, due to computation, it has become easier, time-saving, and safe. It all began back in the 20th century, when Schrodinger’s equation only worked for Hydrogen. In the late 1940s, as the evolution of computers began, chemists also started using them for molecular visualization. Somewhere between the 1980s, simulating molecular structures of proteins, DNA became possible, leading to proper and complex but accurate simulations. In 2013, the Nobel Prize in chemistry was awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for multiscale models in computational chemistry. Now, Modern technology is pushing this sector toward advanced innovations.
Once, scientists and chemists tried to make gold by combining lead, mercury, sulfur, etc., only to fail even after long, long periods of work. When experiments are slow, like some reactions, computational chemistry becomes the catalyst, speeding up the discovery. It is the laboratory made out of circuits and numbers, not with chemicals and beakers. It can predict chemical properties and guide researchers toward promising results, reducing trial and error. Moreover, it is cost-effective as it reduces the presence of expensive materials and large-scale experiments. Toxic, explosive dangerous chemicals can be studied easily without risking health. The interesting thing is, you can design lifesaving drugs with it, react with the molecules or chemicals, and make explosions too.
There are various sectors where computational chemistry leads. From pharmaceutical and drug design to biological, biotechnology, environment, energy, catalysis, and so on. There is basically no limit. But to get into computational chemistry, you must know the basic theories of quantum mechanics, molecular dynamics, and molecular mechanics. You also need to get yourself introduced to hybrid methods such as QM, MM methods, semi-empirical methods, and all. There are various software packages and tools to help you with. ChemDraw is the basic one that is usually included in academia. But Gaussian, PyMOL, ORCA, GROMACS, and AutoDock are advanced ones that professionals use.
In the era when artificial intelligence and modern technology are spreading their wings to the fullest, the field of computational chemistry is also exploding. It is not about just running some programs; it is about uncovering the hidden truths the molecules are hiding. The atoms and molecules are too small for the eyes to see, but that’s not the case for a computer. With knowledge, guidance, and the right tools, we can unlock the invisible world that was once out of reach. So next time you see a new atom, battery, or a new drug being discovered, remember that it might have been found in the laboratory of circuits and numbers, where we simulate the molecule through computation.
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Writer
Ifraat Jahan Esha
Intern, Content Writing Department
YSSE