Topic
A computational method that models how atoms and molecules move over time under physical forces, used to study materials, enzymes, and biomolecules.
Sheffield and York researchers imaged two DNA helices with grooves aligned like a zip, confirming a pairing predicted more than 20 years ago. Simulations credit bridges of positive ions that form most readily at certain sequences, a model so far tested only on purified DNA.
Reality
Shibaura Institute of Technology simulations of Bacillus subtilis PyNP retained bound ligands in 75.6% of closed-shape trajectories against 55.1% of open ones. The result informs nucleoside-analog drug design, though it measures how ligands bind and stops short of the reaction itself.
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Femtosecond electron imaging at SLAC shows copper holding crystalline order past the collapse point simulations predicted. The mismatch came down to one pressure assumption.
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Working from an atomistic model of PMMA, the authors added a power-law memory kernel to non-affine lattice dynamics and matched molecular dynamics plus three kinds of measurement down to millihertz frequencies.
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Researchers in Denmark and Portugal engineered a bacterial enzyme that attacks commercial polyurethane foam with no pre-treatment and at mild temperature and pressure. The rate they measured sets the distance to a plant.
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An international team simulated all 4,096 six-letter DNA words inside 190 fragments. The stronger framing, that mechanics filters which mutations survive, is still a hypothesis.
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Michele Valsecchi's Columbia group has a molecular account of why fused polyethylene joints outlast the pipe. Crystals grow along the old surface line as the joint cools, which means cooling rate has to be treated as a controlled variable rather than left to chance.
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A billion-atom simulation from Helsinki finds defect counts in tungsten scaling superlinearly with recoil energy, a regime the standard damage models do not contain.
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