Publications by authors named "Kosuke Kawama"
J Chem Inf Model
September 2022
Article Synopsis
- Hydration plays a key role in biological processes like protein folding and ligand binding, and its distribution around proteins can be calculated using methods like molecular dynamics simulations or the 3D-RISM theory, though these methods are time-consuming.
- A new deep learning model has been developed to quickly estimate these water distribution functions, achieving results similar to those obtained from the traditional 3D-RISM method, with a coefficient of determination around 0.98.
- This deep learning model, named "gr Predictor," can make predictions in under 1 minute using a graphics processing unit, making it over 100 times faster than standard calculations, and is freely available for use on GitHub.
