Mesoscopic Simulation of Phospholipid Membranes, Peptides, and Proteins with Molecular Fragment Dynamics.
Andreas TruszkowskiKarina van den BroekHubert KuhnAchim ZielesnyMatthias EpplePublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- mass spectrometry
- amino acids
- hiv protease
- living cells
- molecular dynamics simulations
- molecular dynamics
- protein structure prediction
- drug design
- coarse grained
- protein sequences
- multi agent simulation
- simulation model
- protein protein interactions
- dynamic model
- high throughput
- physicochemical properties
- interaction networks
- protein function
- sequence analysis
- drug discovery
- computational methods
- dynamical systems
- amino acid sequences
- agent based models
- fine grained
- protein protein
- mass spectra