Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin.
Jiaqi HuXianqiang SunZhengzhong KangJianxin ChengPublished in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
- molecular structures
- upper bound
- predicting protein
- chemical compounds
- protein sequences
- virtual screening
- protein protein interaction networks
- molecular dynamics
- protein structure
- water quality
- protein folding
- protein function
- error bounds
- drug design
- water supply
- worst case
- contact map
- protein function prediction
- three dimensional