Is Molecular Dynamics the Future of Nanoengineering of Construction Materials?
Molecular dynamics to design roads, bridges, and houses? Yes, through nanoengineering of construction materials.
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Can Quantum Chemistry Simulations Help Trace the Origin of Life?
From cosmic crucibles to Earth’s primordial soups, can quantum chemistry simulations help us understand how lifeless molecules sparked life?
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Quantistry €3 Million Thank You: Let’s Shape the Future of R&D from Quantum to AI
At Quantistry, we are celebrating a significant milestone: €3 million funding to transform chemical and material R&D. From Quantum to AI.
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Serendipity in Science: What’s its Fate in the Age of AI?
What’s serendipity? Where does AI fit into the picture? And what can we anticipate for the future of scientific discovery?
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Water’s Hydrogen Bonds: What Makes Them Vital for Life As We Know It?
How can water’s hydrogen bonds have such a colossal impact on the existence of life on Earth and, potentially, everywhere else?
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All-Atom Molecular Dynamics of SARS-CoV-2: The Computational Microscope’s View of 305 Million Atoms
All-atom molecular dynamics simulations of the SARS-CoV-2 virus, featuring 305 million atoms! Is that even possible? Yes, it is.
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Machine Learning in Materials Science: A Second Computational Revolution?
The journey of machine learning in materials science is just at the beginning. Yet, its impact is already clear.
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Quantum Chemistry of Molecule-Surface Adsorption: The 30-Year Struggle To Chemical Accuracy
Theory and experiment battling through three decades: That is the epic tale of quantum chemistry of molecule-surface adsorption.
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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?
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The Lifesaving Hunch: How Rosenberg’s Unexpected Discovery of Cisplatin Changed Medicine
The discovery of cisplatin: a story of human curiosity and ingenuity inspiring a pivotal turn in medical history.
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Bridging Theory and Experiment: 14 Reasons Chemical Simulations Stand as the Third Pillar of R&D
Chemical simulations as the third pillar of research and development? From atomistic insights to sustainability, explore 14 reasons why.
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60 Years in the Making: AlphaFold’s Historical Breakthrough in Protein Structure Prediction
After decades of scientific pursuit, machine-learning based AlphaFold has revolutionized protein structure prediction.
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Modeling the Origins of Life: Quantum Simulations of the Primordial Soup
Can quantum simulations of the primordial soup finally crack the mother of all questions: How did Life come to be?
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Digital Alchemy: Computers in Chemistry and the Future of Scientific Discovery
From today’s computers in chemistry to 4 future scenarios of scientific discovery: A post-vacation musing.
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7 Noncovalent Interactions in Proteins: The Hidden Architects of Structures and Functions
Noncovalent interactions in proteins: the flexible wonders that bestow proteins the magic of three-dimensionality.
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Large Language Models for Chemistry: Is the Beginning of a New Era?
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.
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Computer-aided Next-Generation Battery Design: From Edisonian trial-and-error to Atomistic Simulations
How can we search through the 10^100 permutations of battery materials? The answer lies in computer-aided next-generation battery design.
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Do We Really Need Quantum Computing in Chemical R&D?
Short answer: yes, we do need quantum computing in chemical R&D. The Long answer is what this story is about.
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Let’s Fight Climate Change With The Computational Design of Metal-Organic Frameworks (MOF’s)
The computational design of MOFs to improve stability, mechanical properties, and catalytic capabilities can help save the planet.
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From Earth to the Cosmos: How Hydrogen Bonds Shape Life
They used to call me Dr. Hydrogen Bond. I was such a fan. Now, it turns out, hydrogen bonds might just be the secret ingredient of life.
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Quantum Nanoreactor Simulations of The Early Universe: The Dawn of Interstellar Chemistry
What started this whole chemical shebang that we call nature? Quantum nanoreactor simulations of the early universe try to answer.
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Quantum Climate Challenge 2023: The Leap Towards a Greener Planet
Can quantum chemistry running on quantum computers help the fight against climate change? Enter Deloitte’s Quantum Climate Challenge 2023.
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