Our goal is to improve student learning with our simulation of protein separation and analysis tools frequently used in chemistry, biochemistry, and proteomics research. JBioFramework (JBF) is a set ...

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 ...

Molecular dynamics (MD) simulations offer a powerful computational approach to decipher the complex and transient nature of peptide-protein interactions. By calculating the time-dependent behaviour of ...

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

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...

A major scientific advance in protein modeling developed by Microsoft Research AI for Science, has been published in Science. The study introduces BioEmu, a generative deep learning system that ...

To add a little context, it's probably worth noting that this is an advance in computation methodology, not necessarily in biochemistry or in drug discovery. Many scientists - especially discovery ...

Protein movement can be simulated three times as fast than had been thought possible up to now. Researchers from Groningen achieved the gain in speed by leaving out the calculations concerning ...

Demis Hassabis (CEO of Deep Mind) and John M. Jumper have useed artificial intelligence to predict the structure of almost all known proteins. David Baker has learned how to master life’s building ...

The pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) continues to impact nearly every aspect of human life around the world. SARS-CoV-2 is a member of the beta ...

Researchers have used computational models to understand what drives the accumulation of alpha-synuclein protein, a key culprit in the development of Parkinson’s disease. The study, published today as ...