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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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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Scientific Understanding in the Age of AI Oracles: A Journey Beyond Discovery
How is the concept of scientific understanding evolving in the age of AI? What exactly does this entail, and why does it matter?
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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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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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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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AI in Drug Discovery: Chasing Dreams, Facing Realities
Is AI the real deal in drug discovery? And if it is, how exactly is it going to disrupt the drug discovery process?
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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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Curiosity, Ingenuity, Persistence – Andre Geim’s Random Walk to the Discovery of Graphene
From Friday night experiments to the Nobel Prize, let’s walk Andre Geim’s random walk to the discovery of graphene.
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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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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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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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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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