Molecular dynamics is a computational simulation technique in which the time evolution of a molecular system is obtained by numerically integrating Newton’s equations of motion for atoms or coarse-grained particles under a specified interaction potential, typically defined by a force field. It provides atomistic or mesoscopic trajectories from which thermodynamic, structural, and kinetic properties can be derived. Molecular dynamics is widely used to study conformational dynamics, solvation, transport, and reaction pathways in systems ranging from small molecules to biomacromolecules and materials, often employing ensembles (NVE, NVT, NPT) and algorithms for temperature and pressure control, long-range electrostatics, and constraint handling.
Carbon forms the graphite in pencils, the diamonds in jewelry and the molecules that make up every living thing. But under extreme conditions—like the heat and pressure of intense explosions—carbon can transform into exotic ...
Nanophysics
Mar 19, 2026
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19
Two parallel experiments in protein self-assembly produced strikingly different results, demonstrating that protein designers should consider incorporating physical forces now missing from even Nobel-prize-winning protein ...
Bio & Medicine
Mar 16, 2026
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11
Large protein machines in the body carry out many of the cell's most essential tasks, from energy production to the regulation of signal transmission. Although they can now be imaged in great detail using cryo-electron microscopy, ...
Cell & Microbiology
Mar 4, 2026
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20
Chinese researchers have developed a photocatalytic membrane reactor that dramatically improves the synthesis of imines—a class of compounds essential to the production of pharmaceuticals, agrochemicals, and advanced synthetic ...
Bio & Medicine
Mar 2, 2026
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13
The search space for protein engineering grows exponentially with complexity. A protein of just 100 amino acids has 20100 possible variants—more combinations than atoms in the observable universe. Traditional engineering ...
Biotechnology
Feb 19, 2026
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56
Artificial intelligence (AI) is transforming how scientists understand proteins—these are working molecules that drive nearly every process in the human body, from cell growth and immune defense to digestion and cell signaling. ...
Biotechnology
Feb 14, 2026
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120
The global development of civilization diseases is a challenge that requires many modern solutions, not only in terms of treatment, but first and foremost in terms of early diagnostics. One of the highly sensitive methods ...
Bio & Medicine
Feb 9, 2026
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14
For decades, scientists assumed that order drives efficiency. Yet in the bustling machinery of mitochondria—the organelles that crank out adenosine triphosphate (ATP), the universal "energy currency" of cells—one of the most ...
Cell & Microbiology
Feb 6, 2026
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129
Scientists have identified the molecular interactions that give spider silk its exceptional strength and flexibility, opening the door to new bio-inspired materials for aircraft, protective clothing and medical applications, ...
Plants & Animals
Feb 6, 2026
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30
Researchers at University of Jyväskylä (Finland) advance understanding of gold nanocluster behavior at elevated temperatures using machine learning-based simulations. This information is crucial in the design of nanomaterials ...
Nanomaterials
Feb 5, 2026
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18
