Protein-Ligand Docking Using Hamiltonian Replica Exchange Simulations with Soft Core Potentials.
Manuel P. LuitzMartin ZachariasPublished in: J. Chem. Inf. Model. (2014)
Keyphrases
- ligand docking
- molecular dynamics
- molecular dynamics simulations
- higher order
- protein structure
- protein sequences
- molecular structures
- numerical simulations
- amino acids
- protein structure prediction
- mass spectrometry data
- peer to peer
- high order
- subcellular localization
- simulation environment
- sequence alignment
- drug discovery
- protein folding
- load balancing
- data sets