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.
Many drug and antibody discovery pathways focus on intricately folded cell membrane proteins. When molecules of a drug candidate bind to these proteins, like a key going into a lock, they trigger chemical cascades that alter ...
Biotechnology
May 13, 2026
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A research team led by Prof. Hsing I-Ming, Professor of the Department of Chemical and Biological Engineering (CBE) at The Hong Kong University of Science and Technology (HKUST), in collaboration with Prof. Zhai Yuanliang, ...
Biotechnology
May 6, 2026
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From smartphone charging to hydrogen production, the fundamental principles of energy technology have been revealed. Korean researchers have, for the first time, identified how molecular structures change within the ultra-small ...
Nanophysics
May 4, 2026
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45
Cells constantly probe their environments, searching for physical cues that guide their behavior. And yet a cell's response to its environment is always biochemical, mediated by the chemistry of its internal protein machinery. ...
Cell & Microbiology
Apr 22, 2026
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48
For every life-changing new drug that comes to market, many candidates fail along the way. An artificial intelligence-based tool developed at the University of Oregon could help scientists better predict how hypothetical ...
Biotechnology
Apr 21, 2026
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Diamond is among the hardest naturally occurring substances on Earth, but if you shrink it down to the nanoscale, it is surprisingly elastic. And that could be useful for a host of applications such as quantum computing. ...
In December, The Conversation hosted a webinar on AI's revolutionary role in drug discovery and development. Science and technology editor Eric Smalley interviewed Jeffrey Skolnick, eminent scholar in computational systems ...
Molecular & Computational biology
Apr 7, 2026
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The way a key cellular motor works at an atomic level has been uncovered by simulations conducted by RIKEN biophysicists. This finding, published in the journal Proceedings of the National Academy of Sciences, provides important ...
Cell & Microbiology
Apr 1, 2026
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10
For many people, "protein" is the key element of a food order. However, beyond the preferred choice of meats or plant-based alternatives, proteins encompass a large class of complex biomolecules whose chemical structure is ...
Biotechnology
Mar 27, 2026
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46
Proteins are far more than nutrients we track on a food label. Present in every cell of our bodies, they work like nature's molecular machines. They walk, stretch, bend, and flex to do their jobs, pumping blood, fighting ...
Biotechnology
Mar 27, 2026
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