Improving the Accuracy of Protein-Ligand Binding Mode Prediction Using a Molecular Dynamics-Based Pocket Generation Approach.
Mitsugu ArakiHiroaki IwataBiao MaAtsuto FujitaKei TerayamaYukari SagaeFumie OnoKoji TsudaNarutoshi KamiyaYasushi OkunoPublished in: J. Comput. Chem. (2018)
Keyphrases
- molecular dynamics
- prediction accuracy
- drug design
- molecular dynamics simulations
- high performance computing
- scientific data
- contact maps
- protein folding
- contact map
- protein structure prediction
- fluid flow
- multiple sequence alignments
- protein protein
- high throughput
- wireless sensor networks
- coarse grained
- dna binding
- virtual screening
- massively parallel
- hiv protease
- protein protein interactions
- computing systems