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.
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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A research team led by Professor Shuichi Hiraoka at the University of Tokyo and Professor Masanori Tachikawa at Yokohama City University has quantitatively analyzed how molecules pass through dynamic nanoscale pores using ...
Nanomaterials
Jun 3, 2026
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Computational chemists at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences have developed a comprehensive software suite to create accurate models of DNA in biomolecular assemblies. Called MDNA, ...
Biotechnology
Jun 3, 2026
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7
A new study led by the Universidad Carlos III de Madrid (UC3M) describes the mechano-chemical mechanism by which the acidity of the cellular environment destabilizes microtubules, the "avenues" that organize internal cellular ...
Cell & Microbiology
May 26, 2026
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The Na+-NQR enzyme is vital for energy production in pathogenic bacteria like the one that causes cholera, making it a highly promising target for new antibiotics. Researchers combined modified artificial intelligence techniques ...
Biotechnology
May 15, 2026
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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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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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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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