MOLECULAR DYNAMICS SIMULATIONS

Jun 16 2025SCIENCE

How Electric Fields Shape Ice Formation

Ice doesn't just form randomly; it can be influenced by external factors. One of these factors is the electric field, or Efield. Researchers have been looking into how Efields affect ice crystallization. They found that when the strength of the Efield goes beyond 2. 5 V·nm^-1, it can directly cause ice to form in a specific structure, known as cubic ice. The process...

reading time about 1 minute
Jun 12 2025SCIENCE

The Shape-Shifting Protein: How Mutations Alter p53's Behavior

The protein p53 is a big deal in the world of cancer research. It's known for its ability to stop cells from turning cancerous. It does this by keeping an eye on DNA and fixing any issues that pop up. But when p53 gets mutated, it can't do its job properly. In fact, these mutations are found in over 40% of human tumors. The mutations can cause three main issues: loss...

reading time about 1 minute
May 19 2025SCIENCE

How pH Levels Impact Urease in Bacteria

The enzyme urease is crucial for a process called microbial-induced calcium carbonate precipitation (MICP). This process is important because it helps in forming calcium carbonate, which is useful in various environmental and industrial applications. However, using MICP in extreme environments, like acidic mine drainage or industrial waste sites, is challenging. This...

reading time about 1 minute
May 02 2025SCIENCE

The Role of TDP-43 Mutations in ALS

ALS, or Lou Gehrig's disease, is a tough condition. It's linked to unusual clumps in brain cells. These clumps are made of a protein called TDP-43. Some changes in the TDP-43 protein are connected to ALS. Two specific changes, N352S and S352p, are known to cause problems. N352S is when one part of the TDP-43 protein is swapped for another. S352p is when a small chemi...

reading time about 1 minute
Apr 30 2025SCIENCE

The Fight Against Superbugs: New Hope from Nature's Toolkit

The world is in a race against time to find new ways to fight infections. Bacteria and fungi are becoming resistant to the drugs we have. This is a big problem. But there is hope. Nature has its own weapons against germs. These are called antimicrobial peptides, or AMPs. They are like tiny soldiers that can destroy harmful microbes. However, these natural soldiers ha...

reading time about 2 minutes
Apr 19 2025SCIENCE

How Salt and Heat Affect Scale Preventers

Scale buildup is a major headache in industries like water treatment and oil extraction. It can mess up equipment and cause big problems. To fight this, chemicals called scale inhibitors are used. These inhibitors come in different types, like phosphonate and carboxylate. Scientists wanted to see how these inhibitors work, especially in salty and hot conditions. The...

reading time about 1 minute
Apr 07 2025SCIENCE

Lithium's Dance in Spinel: How Tiny Changes Make a Big Difference

Lithium-ion batteries are everywhere, powering our phones and electric cars. But have you ever wondered what makes them tick? Let's dive into the world of spinel LiMn2O4, or LMO for short. This material is like a superhighway for lithium ions, but the rules of the road aren't fully understood. First off, lithium ions don't just float around freely. They have to deal...

reading time about 1 minute
Mar 11 2025SCIENCE

Unlocking Multiple Pathways in Biomolecules

Scientists have been working hard to understand how complex biomolecules change shape. These shape-shifting molecules are crucial for many biological processes. One big challenge is finding the easiest paths these molecules take to change from one shape to another. These paths are called low free energy paths, or LFEPs. Finding these paths is tough because molecules ...

reading time about 3 minutes
Mar 11 2025SCIENCE

What's Happening Inside Your Battery?

Batteries are getting a makeover. Scientists are diving deep into the world of polymer electrolytes (PEs) to boost the performance of solid-state batteries. These PEs are like the superhighways for ions, the tiny charged particles that make batteries work. The big question is, how do these highways work best? The secret lies in how the different parts of the PE inte...

reading time about 1 minute
Feb 14 2025TECHNOLOGY

Simulating the Future: How MBX v1. 2 Speeds Up Molecular Dynamics

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...

reading time about 1 minute