Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.
Kai WangJohn D. ChoderaYanzhi YangMichael R. ShirtsPublished in: J. Comput. Aided Mol. Des. (2013)
Keyphrases
- binding sites
- gpu accelerated
- molecular dynamics
- sequence alignment
- dna sequences
- protein protein
- gene expression
- transcription factors
- sequence data
- high performance computing
- statistical significance
- scientific data
- molecular dynamics simulations
- finite element
- real time
- protein folding
- statistically significant
- dna binding
- load balancing
- microarray
- fault tolerance
- fluid flow
- peer to peer
- magnetic resonance images
- transcription factor binding sites