Simulating the interactions between atoms and molecules is important for many scientific studies. However, accurate simulations can take a long time, which limits their use. To speed up simulations ...
Molecular dynamics simulation on regulation of liquid–liquid phase separation of repetitive peptides
Understanding the intricate interactions governing protein and peptide behavior in liquid–liquid phase separation (LLPS) is crucial for unraveling biological functions and dysfunctions. This study ...
We introduce a coarse-grained RNA model for molecular dynamics simulations, RACER (RnA CoarsE-gRained). RACER achieves accurate native structure prediction for a number of RNAs (average RMSD of 2.93 Å ...
Researchers introduce a new computational framework to predict the details of protein folding and other dynamic molecular processes. Computational models have come a long way in their ability to ...
The electronic structure, atomistic simulation, and experimental data work together for the parametrization of an efficient CG model. In recent years, data-driven machine learning techniques have ...
For more than half a century, materials scientists have struggled with how to simulate the complexity of polymer materials. An individual chain can comprise tens of thousands of atoms, a melt or ...
Monoclonal antibodies (mAbs) aid the body against autoimmune diseases and cancer, among other things. Patients have to pick up the medicine every few weeks. It would be easier for them to be able to ...
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