Studying small molecules by exploring the genetics of ... Later, when working with computational biologists to reveal the binding mode of PatA, we found another mechanism, based on which we ...

and other machine learning protein design algorithms to generate thousands of proteins to bind the small molecules. After ...

After being trained on small molecules, the model can be generalized ... periodic table with CCSD(T)-level accuracy, but at lower computational cost than DFT. This should enable us to solve ...

Advanced physics-based computational methods and machine learning offer clear pictures of proteins and how they interact at the atomic level with small molecules. This helps researchers home in ...

Few-molecule reservoir computing is an emerging paradigm in nanoscale information processing that harnesses the complex dynamics of small ensembles of molecules to perform computational tasks. By ...