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.
Richard Feynman famously stated, "Everything that living things do can be understood in terms of the jigglings and wigglings of atoms." This week, Nature Nanotechnology features a study that sheds new light on the evolution ...
Bio & Medicine
Nov 27, 2023
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Friction, an everyday phenomenon, has perplexed scientists for centuries. Though extensively researched, our understanding remains fragmented, primarily due to the multifaceted interactions that span across varying scales. ...
Nanophysics
Oct 3, 2023
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22
A new study reveals an important discovery in the realm of nanomachines within living systems. Prof. Sason Shaik from the Hebrew University of Jerusalem and Dr. Kshatresh Dutta Dubey from Shiv Nadar University, conducted ...
Bio & Medicine
Aug 7, 2023
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Cage structures made with nanoparticles could be a route toward making organized nanostructures with mixed materials, and researchers at the University of Michigan have shown how to achieve this through computer simulations.
Nanophysics
May 25, 2023
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28
Researchers from Xi'an Jiaotong University revealed the atomic flow behavior of nano-joints in AgNWs Interconnect Network. In order to further improve the joint quality, the thermal welding process and atomic evolution behavior ...
Nanophysics
Mar 28, 2023
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5
In organisms whose cells have a nucleus, like plants and animals, the basic packaging units of DNA are the so-called nucleosomes. A nucleosome consists of a segment of DNA wound around eight proteins known as histones. Gene ...
Bio & Medicine
Mar 6, 2023
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A research team led by Prof. Liu Changsong from the Hefei Institutes of Physical Science of the Chinese Academy of Sciences has developed a set of simulation software for accumulative displacement damage in nanocrystalline ...
Nanomaterials
Nov 4, 2022
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15
Scientists at Osaka University have simulated heat transport at the smallest scales using a molecular dynamics computer simulation. By studying the motions of the individual particles that make up the boundary between a solid ...
Nanophysics
Mar 24, 2022
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22
