151st Colloquium
Presenter: Prof. Dmitri G. Fedorov, AIST
Date: 6/24 (10:30-11:45)
Venue: Workshop room, CCS
Language: English
Language: English
Title: The fragment molecular orbital (FMO) method for large scale quantum-chemical simulations of biochemical and inorganic materials
Abstract: 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.
Abstract: 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.
Coordinator: Kowit Hengphasatporn
(*This article was published after the colloquium. We apologize for any inconvenience.)