Computational_Chemistry Archives

Is Machine Learning Going to Replace Computational Chemists?

Machine learning is all over: drug discovery, material design, protein structure prediction. As computational chemists, should we be worried?

How astronomical is chemical space? Immensely so. How do we then discover & design the materials of tomorrow? Computation can give us a hand.

The discovery of cisplatin: a story of human curiosity and ingenuity inspiring a pivotal turn in medical history.

Chemical simulations as the third pillar of research and development? From atomistic insights to sustainability, explore 14 reasons why.

After decades of scientific pursuit, machine-learning based AlphaFold has revolutionized protein structure prediction.

Can quantum simulations of the primordial soup finally crack the mother of all questions: How did Life come to be?

From today’s computers in chemistry to 4 future scenarios of scientific discovery: A post-vacation musing.

Noncovalent interactions in proteins: the flexible wonders that bestow proteins the magic of three-dimensionality.

If I swap the metal in my metal-organic framework, will it be moisture-stable? Soon, we could ask our personal language models for chemistry.

How can we search through the 10^100 permutations of battery materials? The answer lies in computer-aided next-generation battery design.

Multiscale simulations of DNA to tackle a challenge of epic proportions: Embark on a computational journey into the essence of our being.

Short answer: yes, we do need quantum computing in chemical R&D. The Long answer is what this story is about.

The computational design of MOFs to improve stability, mechanical properties, and catalytic capabilities can help save the planet.

What started this whole chemical shebang that we call nature? Quantum nanoreactor simulations of the early universe try to answer.

You wake up and brew yourself a refreshing cup of coffee. Your calendar says it’s 2043. Time to run your daily computational chemistry simulations.

The true story of how I went from almost having to leave Berlin to contributing to the discovery of the anion-pi Interactions in proteins.