The Fragment Molecular Orbital Method —— Practical Applications to Large Molecular Systems

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ISBN: 9780367385620 出版年：2009 页码：304 CRC Press

Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie