Steered Molecular Dynamics Simulation in Rational Drug Design.

Phuc-Chau Do Eric H. Lee Ly Le

Published in: J. Chem. Inf. Model. (2018)

Keyphrases

statistical methods
molecular dynamics
drug design
molecular dynamics simulations
protein folding
protein structure prediction
scientific data
machine learning
high performance computing
drug discovery
fluid flow
database
databases
data management
early stage
graph theory