Molecular dynamics of the immune checkpoint programmed cell death protein I, PD-1: conformational changes of the BC-loop upon binding of the ligand PD-L1 and the monoclonal antibody nivolumab.
Bernhard RoitherChris OostenbrinkWolfgang SchreinerPublished in: BMC Bioinform. (2020)
Keyphrases
- molecular dynamics
- immune response
- protein folding
- immune cells
- molecular dynamics simulations
- high performance computing
- immune memory
- artificial immune system
- fault tolerance
- scientific data
- drug design
- protein structure prediction
- fluid flow
- amino acids
- coarse grained
- protein sequences
- clonal selection algorithm
- fine grained
- secondary structure
- protein structure
- protein function
- database
- building blocks
- clonal selection
- data management
- wireless sensor networks
- optical flow