In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Dynamin is a protein that plays a central role in endocytosis—the process where cells internalize substances by wrapping them in cell membrane vesicles. For a vesicle to detach, the neck of the ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...

Through a novel combination of machine learning and atomic force microscopy, researchers in China have unveiled the molecular ...

AI takes centre stage at an EMBO workshop exploring emerging trends, collaborative opportunities, and recent advances in computational structural ...

A comprehensive review in Current Molecular Pharmacology highlights how machine learning, molecular dynamics simulations, and hybrid AI-MD platforms are revolutionizing antimicrobial discovery. These ...