Potatoes rely on sugar transporters (STs) to move sugars around, which is super important for their growth. These STs can move sugars either by just letting them flow or by actively pushing them along. In potatoes, STs are the key players in moving sugars and building up sugar reserves. Scientists found 61 different STs in potatoes, which they grouped into e...
Molecular dynamics simulations have always been a key tool for scientists. These simulations help us understand how molecules behave and interact. Enter MBX, a software that has been around for about ten years. It uses advanced techniques to make these simulations more accurate. MBX stands out because it uses something called data-driven many-body potential energy f...
Styrene monooxygenases are special enzymes that can tell the difference between left and right-handed molecules. These are known as enantiomers. They are part of a bigger family called Group E flavoprotein monooxygenases, or GEMs. These enzymes are great at making one enantiomer more than the other in a reaction. However, figuring out how to control which enantiomer...
Ever heard of Gymnostachyum febrifugum? This plant, found in the Western Ghats of India, has been used in traditional medicine for ages. Scientists wanted to figure out how it might help fight breast cancer. They started by looking at the chemicals in the plant's roots using a technique called GC-MS/MS. Guess what they found? Eight different chemicals that could kill...
Plants use something called Light-Harvesting Complex II (LHCII) to efficiently capture light for photosynthesis. Scientists have been trying to understand how LHCII does this so well. They use quantum chemistry, molecular dynamics, and statistical mechanics to study the pigment molecules in LHCII. In this study, scientists created simulation parameters to accurately ...
You’ve probably heard that microplastics (MPs) are bad for the environment, but did you know they also help antibiotics move around in groundwater? This happens because MPs can carry antibiotics like oxytetracycline (OTC) as they journey through soil and surface water. According to research, this means that antibiotics can spread even further and cause more harm to e...
Imagine tiny calcium ions causing a big stir in our cell membranes. These ions are vital for many biological processes, but their effect on lipid bilayers, especially when they're not evenly distributed, is still a mystery. Scientists used a fancy model to simulate how calcium ions affect membranes made of POPC and POPS. They discovered that calcium ions significantl...
Ever wondered how tiny charged molecules like peptides can make a big difference? Scientists took a close look at how peptides with different charges—neutral (T0), negative (T8-), and positive (T9+)—affect α-amylase, an enzyme used in various industries. Using advanced techniques like protein electric fields, spectroscopy, and molecular dynamics, they found something...
Ever wondered how certain chemicals break down when hit by light? Scientists used a smart computer model to figure this out for nitroaromatic compounds. These compounds are known to release a gas called NO when they break down. The scientists used something called Gaussian process regression, a type of machine learning, to predict the energy surfaces of these compoun...
The world is running out of clean water. Scientists are searching for better ways to turn salty water into fresh water. One popular method is forward osmosis (FO), which uses less energy and is cheaper. In this study, scientists used computer simulations to test a new kind of FO membrane made from tiny boron nitride splits. They found that the size of these splits an...