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How Computational Chemistry is Revolutionizing the Future

What will chemistry look like in the future? How will the era of computational technologies, digital transformation and artificial intelligence shape the way we do chemistry tomorrow? Let's take a look at these technologies and how they have already deeply influenced chemistry.

The news is full of the latest breakthroughs in artificial intelligence. You have probably heard of computer technologies that can beat chess grandmasters, paint pictures like an artist or write essays on any subject. Especially ‘neural networks’, a machine learning technologie that was originally inspired by the interaction of neurons in the brain, have gained a lot of attention recently. But did you know that computers began to transform chemistry as early as the 1950s? Since then, combining the power of chemistry and computing has led to the emergence of several new chemical disciplines.

Quantum Chemistry

You can learn a lot about the bases of chemistry and the behavior of atoms and molecules using principles from quantum mechanics. This branch of Chemistry is called Quantum Chemistry. It involves the use of mathematical and computational models to solve or approximate the quantum mechanical Schrödinger equation. Quantum chemistry is important in understanding how chemical reactions occur, material properties aries, and how materials interact with each other. It is also used to develop new drugs, design new materials, and improve technologies such as solar cells and computer chips. It’s strength is its accuracy, however, this comes at the price of high demands in computational resources. Quantum Chemistry provides a fascinating glimpse into the underlying structure of matter and the forces that shape our world.

Molecular Dynamics

In contrast to Quantum Chemistry that looks at molecules on the level of electrons and protons, classical molecular dynamics simulations study the behavior of the world on the level of atoms. Thus, they have a lower resolution but have the advantage that they can reach the timescales of chemical and biochemical experiments. By using molecular dynamics simulations, scientists can simulate the movement of particles in a system under different conditions. This allows them to observe how molecules interact, how a drug binds to its target, and how materials behave under different environmental factors like temperature and pressure. Molecular dynamics simulations can provide insights into complex phenomena that are difficult to study experimentally, and can aid in the development of new drugs and materials.


Chemoinformatics combines specialized software and large databases to analyze large amounts of chemical data and make predictions about the properties of new compounds. This is very useful in drug discovery, where chemoinformatics can help to learn from past experiments that are saved in a database. Using tools like machine learning or data mining scientists utilize this knowledge to identify potential new drugs or predict the toxicity of compounds.

Machine Learning

One way that machine learning is being used in chemistry is through the development of predictive models. These models use algorithms to analyze large sets of data and make predictions about the behavior of molecules and chemical reactions. This allows researchers to design new compounds and materials more efficiently, without having to perform as many experiments in the lab. Machine learning also helps to automate many routine tasks in the lab, such as measuring chemical properties and analyzing data. This allows scientists to spend more time on creative and innovative research.

The future

What will the future of chemistry look like? Even the smartest AI can’t tell you that. However,

we are sure that it will be exciting! So become part of it and shape the future of Chemistry with us!


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