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AIST TODAYNo.19 Winter 2006 [ PDF:17.6MB ]


An accurate method for quantum chemical computations of biomolecules


The fragment molecular orbital method (FMO) delivers the accuracy and generality of ab initio quantum chemistry. It can be applied to chemical reactions, excited states and other complicated problems. Using the method on the AIST Super Cluster, we have been able to perform the world record all electron calculation of a system containing more than 20,000 atoms. To facilitate its application in the field of bioscience, it was implemented in a general quantum chemistry program GAMESS and is being distributed free of charge. The intra- and intermolecular interaction analysis is a promising tool for drug design and other applications.

Figure1
Figure2
Figure 1: Interaction between thymidine Phosphorylase and its ligand (PDB:1uou). Attractive (residues 77,79,152,167,171) and repulsive (residue 159) interaction between protein and its ligand constitutes useful information for drug design.

Figure 2: Protein polarisation by the ligand
The difference in the electron density of the protein in vacuum and in the complex with the ligand is plotted. Areas where the density increased are shown as blue and the decreased areas are white. Due to the interaction with the ligand, polarisation is especially large in the area (indicated by the red frame) around the two oxygen atoms (red). Protein atoms are not shown.


Relational Information

AIST TODAY Vol.5 , No.11 (2005) p.24-25



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