The research goals of the Molecular Modeling & Drug Design Team focus on the development and application of accurate drug discovery support technologies tailored to use in identifying drug discovery target proteins and disease-related peptides by molecular design technologies with such fundamental approaches as protein structure/function prediction systems and molecular dynamics simulations. In screening for drug discovery targets, the scope will be gradually expanded from simple protein targets to protein-protein complexes. We further plan to use information technology to screen compounds that regulate simple/complex protein functions. The goals of our research program include:
Structure prediction of protein-protein complexes
Predict protein-protein complexes and peptide assemblies from the coordinates of the monomer structures based on high accuracy protein structure modeling and molecular dynamics techniques.
Technology development and practical application of structure-based virtual screening
Develop technology and practical applications of structure-based virtual screening for drug discovery using the ligand binding site and protein-protein interaction interface analysis, ligand docking and molecular dynamics simulation.
Focused library design and structure database construction
Construct a protein modeling database for typical drug discovery target proteins and protein-protein complexes. Establish compound screening results as a focused library database based on ligand docking to protein modeling database.
Team Leader : Takatsugu
Hirokawa
Name
Keywords
Chie Motono Research Scientist
Tomoshi Kameda AIST Research Staff
molecular dynamics, replica exchange method, protein folding, amyloid and aggregation
