Coarse-grained molecular dynamics simulations of protein-ligand binding.
Tatsuki NegamiKentaro ShimizuTohru TeradaPublished in: J. Comput. Chem. (2014)
Keyphrases
- coarse grained
- molecular dynamics simulations
- molecular dynamics
- fine grained
- hiv protease
- protein folding
- protein structure prediction
- drug design
- protein sequences
- contact maps
- protein protein
- high performance computing
- access control
- drug discovery
- energy landscape
- high level
- shared memory
- scientific data
- amino acid sequences
- massively parallel
- computational methods
- data management