Fragment molecular orbital method (FMO)* is one of the most promising approaches to efficiently perform quantum-mechanical calculations of large systems. The advantages over traditional QM calculations are: relatively low CPU and memory requirements, scalability on large number of CPUs, ability to compute properties of fragments and their interactions. FMO method is proven to be useful for biological applications such as studying ligand-protein and protein-protein interactions. However, the method can be further developed to achieve better scaling and greater efficiency.

In this seminar, I will give a short introduction to FMO method and its applications to drug research. FMO issues and bottlenecks will be covered in detail. A new scalable distributed data FMO algorithm will be presented which will make code peta-scale capable.

*K. Kitaura et al. (1999). Chem. Phys. Lett. 313: 701