The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems
The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems
CRC Press; Har/Cdr edition | May 14, 2009 | ISBN-10: 1420078488 | 288 pages | PDF | 6.47 MB
CRC Press; Har/Cdr edition | May 14, 2009 | ISBN-10: 1420078488 | 288 pages | PDF | 6.47 MB
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 properties of biological systems and molecular clusters.
Providing a unique and accessible approach, The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems is for those researchers eager to obtain useful information from electronic structure calculations of large systems, and for those who wish to know what can be elucidated with the calculations at present and in the near future. The text emphasizes the practical aspects, with as little mathematical detail as possible and in language that is easy to understand.