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.
New computer simulations that model every atom of a protein as it folds into its final three-dimensional form support the existence of a recently identified type of protein misfolding.
Biotechnology
Aug 11, 2025
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8
Researchers at the Max Planck Institute for Polymer Research have upended assumptions about how water behaves when squeezed into atom-scale spaces. By applying spectroscopic tools together with the machine learning simulation ...
Nanophysics
Aug 8, 2025
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89
The Helfrich theory of membrane bending, supported by molecular dynamics simulations, is a promising approach for evaluating mechanical properties of graphene nanosheets, report researchers from the Institute of Science Tokyo. ...
Nanomaterials
Jul 23, 2025
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25
An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin has introduced CGSchNet, a machine-learned coarse-grained (CG) model that can accurately and efficiently ...
Molecular & Computational biology
Jul 18, 2025
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14
A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that emulates the equilibrium behavior ...
Biotechnology
Jul 11, 2025
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31
How do we know exactly what is happening at a molecular level during extremely fast processes, such as burning during combustion? In less than the blink of an eye, one chemical compound and then another are present in a flame ...
Nanophysics
Jun 17, 2025
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1
Computer simulations help materials scientists and biochemists study the motion of macromolecules, advancing the development of new drugs and sustainable materials. However, these simulations pose a challenge for even the ...
General Physics
May 10, 2025
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220
In nature and technology, crystallization plays a pivotal role, from forming snowflakes and pharmaceuticals to creating advanced batteries and desalination membranes. Despite its importance, crystallization at the nanoscale ...
Glass might seem to be an ordinary material we encounter every day, but the physics at play inside are actually quite complex and still not completely understood by scientists. Some panes of glass, such as the stained-glass ...
Soft Matter
Jan 8, 2025
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59
Researchers at Duke University have uncovered the molecular inner workings of a material that could underpin next-generation rechargeable batteries.
Condensed Matter
Jan 7, 2025
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60
