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.
Welding plastic is a critically important part of everyday engineering—especially for preventing leaks in underground water and gas pipes. For decades, engineers have understood that a properly welded joint in polyethylene ...
Nearly every cell in the human body contains essentially the same genetic information, yet different cells activate different genes. For regulatory proteins to reach these genes, DNA must be accessible. This accessibility ...
Evolution
Aug 20, 2026
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It's one of the origins-of-life chicken-or-egg problems: How could RNA have helped give rise to the first cells before there were cells to contain it?
Molecular & Computational biology
Aug 20, 2026
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Alzheimer's disease is a neurodegenerative brain disorder characterized by progressive memory loss and a decline in other mental functions. Past studies have consistently linked this disorder to the accumulation of the protein ...
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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