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.
A study from FAU has shown that lipid nanoparticles restructure their membrane significantly after being absorbed into a cell and ending up in an acidic environment. Vaccines and other medicines are often packed in little ...
Bio & Medicine
13 hours ago
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The cycling of water within Earth's interior regulates plate tectonics, volcanism, ocean volume, and climate stability, making it central to the planet's long-term evolution and habitability and a key scientific question. ...
Earth Sciences
Jan 28, 2026
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In inertial confinement fusion, a capsule of fuel begins at temperatures near zero and pressures close to vacuum. When lasers compress that fuel to trigger fusion, the material heats up to millions of degrees and reaches ...
General Physics
Jan 22, 2026
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Professor Dallas Trinkle and colleagues have provided the first quantitative explanation for how magnetic fields slow carbon atom movement through iron, a phenomenon first observed in the 1970s but never fully understood. ...
General Physics
Jan 13, 2026
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A research team led by professor Olivia Merkel, Chair of Drug Delivery at LMU and co-spokesperson of the Cluster for Nucleic Acid Therapeutics Munich (CNATM) has developed the first integrated platform that combines molecular ...
Bio & Medicine
Dec 1, 2025
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Researchers at the Nano Life Science Institute (WPI-NanoLSI), Kanazawa University, have used three-dimensional atomic force microscopy (AFM) and molecular dynamics simulations to determine the structure of water in the hydration ...
Nanomaterials
Nov 6, 2025
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Ribonucleic acid (RNA) is one of life's most versatile molecules, with roles going far beyond being a messenger of genetic code, as it is fundamentally involved in gene regulation, processing, and maintenance across all living ...
Biotechnology
Nov 4, 2025
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High-speed atomic force microscopy (HS-AFM) is the only experimental technique to directly watch proteins in dynamic action. However, as a surface scanning technique with limited spatial resolution, HS-AFM will inevitably ...
Biotechnology
Oct 24, 2025
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A research team from the University of Chinese Academy of Sciences has revealed the failure mechanism of diamond under extreme electrical fields through in situ experiments and molecular dynamics simulations. The study, published ...
Condensed Matter
Sep 26, 2025
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By combining AI with molecular dynamics simulations, researchers at the Department of Energy's Oak Ridge National Laboratory have developed a new tool to more accurately predict how plants and helpful microbes communicate ...
Plants & Animals
Sep 15, 2025
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