A new graph neural network framework called AlloPool distills molecular dynamics simulations into minimal, time-resolved ...

Researchers have developed DyME, an open-source platform that automates high-throughput mutagenesis, molecular dynamics ...

Complex protein interactions at synapses are essential for memory formation in our brains, but the mechanisms behind these processes remain poorly understood. Now, researchers from Japan have ...

Researchers from Cleveland Clinic and IBM have recently published findings in the Journal of Chemical Theory and Computation that could lay the groundwork for applying quantum computing methods to ...

Twenty-four hours a day, seven days a week, mitochondria in our cells churn out energy from the food we eat, which keeps our bodies functioning. Much of this work happens along cristae—deep pockets in ...

Built for scientists, CodeLifeAI unifies biological design, molecular modelling, AI-assistant, and research management into one powerful intelligent environment HONG ...

CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein engineering for cancer treatment. Operating significantly faster than traditional all ...

On Wednesday, the Nobel Committee announced that it had awarded the Nobel Prize in chemistry to researchers who pioneered major breakthroughs in computational chemistry. These include two researchers ...

When a protein folds, its string of amino acids wiggles and jiggles through countless conformations before it forms a fully folded, functional protein. This rapid and complex process is hard to ...

Computational models show that even subtle modifications in the synaptic protein CaMKII completely alter the resulting protein structures. Given how the formation and stability of these structures ...