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• W4308583996 abstract "Fragment molecular orbital (FMO) method enables ab initio quantum-chemical calculations for biomolecular systems with high accuracy and moderate computational cost. Through this analysis we can evaluate the inter-fragment interaction energies (IFIEs) that provide useful measures for effective interactions between the fragments representing amino-acid residues and ligand molecules. Here I describe how to prepare the input structures and perform the FMO calculations for protein–protein complex system. In addition to the pre-processing, some useful tools for the post-processing analysis are also illustrated." @default.
• W4308583996 created "2022-11-12" @default.
• W4308583996 creator A5083546395 @default.
• W4308583996 date "2022-11-09" @default.
• W4308583996 modified "2023-09-30" @default.
• W4308583996 title "Protein–Protein Interaction Modelling with the Fragment Molecular Orbital Method" @default.
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• W4308583996 doi "https://doi.org/10.1007/978-1-0716-2609-2_16" @default.
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• W4308583996 hasPublicationYear "2022" @default.
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