Chiduru Watanabe

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Geometry Optimization Using the Frozen Domain and Partial Dimer Approaches in the Fragment Molecular Orbital Method: Implementation, Benchmark, and Applications to Protein Ligand-Binding Sites

Dec 2, 2024 | pubs.acs.org | Koji Okuwaki |Naoki Watanabe |Koichiro Kato |Chiduru Watanabe
FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses

Sep 5, 2024 | dx.doi.org | Yusuke Kawashima |Chiduru Watanabe

AbstractClick to copy section linkSection link copied!The fragment molecular orbital (FMO) method is an efficient quantum chemical calculation technique for large biomolecules, dividing each into smaller fragments and providing interfragment interaction energies (IFIEs) that support our understanding of molecular recognition. The ab initio fragment MO method (ABINIT-MP), an FMO processing program, can automatically divide typical proteins and nucleic acids.

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