第151回計算科学コロキウムを開催いたします。多数のご来聴をお待ちしております。

講演者: Prof. Dmitri G. Fedorov, AIST

日時: 6/24 (10:30-11:45)

場所: Workshop room, CCS
言語: English

 

タイトル: The fragment molecular orbital (FMO) method for large scale quantum-chemical simulations of biochemical and inorganic materials

要旨: The FMO method is based on dividing a molecular system into fragments and performing QM calculations of fragments. Using a many-body expansion, highly accurate QM calculations of large systems can be performed. In addition, FMO delivers interaction energies between fragments, which can be used to pinpoint hotspots that determine binding, for example, amino acid residues in a protein binding a ligand. Inorganic applications include sold state catalysis on zeolites and what graphene nano materials.

Reference: D. G. Fedorov, J. Comp. Chem. 46 (2025) e70128.