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.
In December, The Conversation hosted a webinar on AI's revolutionary role in drug discovery and development. Science and technology editor Eric Smalley interviewed Jeffrey Skolnick, eminent scholar in computational systems ...
Molecular & Computational biology
Apr 7, 2026
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The way a key cellular motor works at an atomic level has been uncovered by simulations conducted by RIKEN biophysicists. This finding, published in the journal Proceedings of the National Academy of Sciences, provides important ...
Cell & Microbiology
Apr 1, 2026
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9
For many people, "protein" is the key element of a food order. However, beyond the preferred choice of meats or plant-based alternatives, proteins encompass a large class of complex biomolecules whose chemical structure is ...
Biotechnology
Mar 27, 2026
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45
Proteins are far more than nutrients we track on a food label. Present in every cell of our bodies, they work like nature's molecular machines. They walk, stretch, bend, and flex to do their jobs, pumping blood, fighting ...
Biotechnology
Mar 27, 2026
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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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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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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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19
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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51
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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