Graphite to Diamond: Mechanistic Insights from Molecular Dynamics Simulations
Diamonds aren’t forever; they will eventually turn back into graphite. How does the phase transition from graphite to diamond and back unfold?
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How Does CRISPR-Cas9 Edit DNA? Under the Computational Microscope
CRISPR-Cas9: the gene editing tool reshaping our era. How does it cleave the DNA? Let’s take a peep through the computational microscope.
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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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How Can Coarse-Grained Simulations Reveal Geckos’ Wall-Clinging Skills?
What’s actually going on at the molecular level when geckos get their Spider-Man on? Coarse-grained simulations provide an answer.
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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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Anion-Pi Interactions: Exploring The Land of Opportunity in Chemistry
Once theoretically predicted, then experimentally confirmed, anion-pi interactions have become central in various fields of chemistry.
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ReaxFF Molecular Dynamics: Simulating Complexity Beyond Quantum Chemistry
To a quantum chemist, every science problem looks like a quantum chemistry problem. Enter ReaxFF molecular dynamics.
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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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Enzymatic Reactions: Quantum Chemistry Modeling of Life’s Catalysts
Can we really investigate enzymatic reactions and estimate their activation energies with quantum chemistry? Let’s talk “cluster approach.”
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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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Chemical Space to Material Discovery: Simulations and Machine Learning Leading the Way
How astronomical is chemical space? Immensely so. How do we then discover & design the materials of tomorrow? Computation can give us a hand.
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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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Multiscale Simulations of DNA: From Quantum Effects To Mesoscopic Processes
Multiscale simulations of DNA to tackle a challenge of epic proportions: Embark on a computational journey into the essence of our being.
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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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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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Computational Chemistry 2043: A Quantum Peep into the Future
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.
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Holy Crap, Did We Just Discover a New Type of Chemical Bond?
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.
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