Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks.
Axel RudlingAdolfo OrroJens CarlssonPublished in: J. Chem. Inf. Model. (2018)
Keyphrases
- binding sites
- virtual screening
- dna binding
- protein protein
- transcription factor binding sites
- protein interaction
- transcription factors
- gene expression
- molecular dynamics simulations
- sequence data
- dna sequences
- predicting protein
- biological sequences
- sequence alignment
- statistical significance
- motif discovery
- protein interaction networks
- molecular dynamics
- transcriptional regulation
- interaction networks
- drosophila melanogaster
- cis regulatory
- functional modules
- biological networks
- drug design
- drug discovery
- signaling pathways
- protein protein interaction networks
- gene expression data
- network structure
- regulatory elements
- computational methods
- data analysis