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.
Next-generation energy devices like fuel cells and water electrolyzers depend on ion-exchange membranes that allow only water and certain ions to pass through.
Nanomaterials
Jul 27, 2026
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Phase transformations—in which a material changes from one crystal structure to another, thereby acquiring dramatically different properties—are ubiquitous in nature. Understanding the microscopic mechanisms of these transformations ...
Nanomaterials
Jul 6, 2026
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New research has revealed that water behaves differently when confined to spaces just one molecule thick. For the first time, scientists have directly measured the vibrational signatures of truly two-dimensional water. In ...
Nanophysics
Jul 6, 2026
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By 2050, scientists estimate that antibiotic-resistant infections will be associated with more than 8 million deaths around the world every year.
Molecular & Computational biology
Jul 3, 2026
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A study published in Nature Physics provides new molecular-level evidence from simulations that liquid water is not a single uniform substance, but a constantly shifting mixture of two distinct microscopic structures.
When viruses travel through the air in tiny droplets, they can quickly start to dry out. Yet many viruses remain infectious after rehydration—something that is still not fully understood. Now, an international team of researchers ...
Biotechnology
Jun 24, 2026
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Living cells constantly exchange ions (i.e., charged particles) via the thin barrier that surrounds their interior, known as the outer membrane. Neuroscientists and medical researchers have long been trying to devise effective ...
This April, when the spring breeze carried the formal acceptance notice of our paper by the Journal of the American Chemical Society to my desk, my thoughts instantly drifted back to the late Phil Geissler. A legendary physical ...
A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs. In the long term, this technology could facilitate ...
Biotechnology
Jun 11, 2026
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DNA is the blueprint of the human body. However, tens of thousands of DNA lesions occur in our bodies every day. In particular, if "apurinic/apyrimidinic sites" (AP sites, damaged sites where one letter of DNA information ...
Cell & Microbiology
Jun 4, 2026
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