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Strategic Programs for Innovative Research project
Simulation applicable to drug design


  The Strategic Programs for Innovative Research is a program of the Ministry of Education, Culture, Sports, Science and Technology aimed at yielding significant social and academic breakthroughs in five strategic fields by utilizing HPCI with the K computer as a primary resource. SCLS has been developing applied computational life sciences.

  The Strategic Programs for Innovative Research Field 1 Theme2 ‘Simulation applicable to drug design’ is led by Project Professor Hideaki Fujitani (System Biology and Medicine). Project Associate Professor Takefumi Yamashita and Project Research Associate Keiko Shinoda are involved with the studies on new chemical compounds which suppress functions of target proteins of diseases and design of antibody drugs on the project.

[Researcher talks Vol4. Promoting New Drug Design with Computer Simulation]
LINKOUT  https://www.youtube.com/watch?v=bhwVIgRIkKQ


About ‘Simulation applicable to drug design’

Since many drugs target proteins, we have to find a compound that interacts strongly with the intravital target protein (ligand) to discover a more effective drug. We aim at rapid and efficient development of low molecular weight drugs in the following manner. By use of molecular dynamics calculations using the K computer, we run a simulation of a system including a target protein and a drug candidate compound, investigate protein-compound interaction, and design a new compound which acts only on the target protein.

[More]
LINKOUT  RIKEN HPCI Program for Computational Life Sciences website



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