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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Recent Advances of the Fragment Molecular Orbital Method - Enhanced Performance and Applicability (Hardcover, 1st ed. 2021)
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Recent Advances of the Fragment Molecular Orbital Method - Enhanced Performance and Applicability (Hardcover, 1st ed. 2021)
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This book covers recent advances of the fragment molecular orbital
(FMO) method, consisting of 5 parts and a total of 30 chapters
written by FMO experts. The FMO method is a promising way to
calculate large-scale molecular systems such as proteins in a
quantum mechanical framework. The highly efficient parallelism
deserves being considered the principal advantage of FMO
calculations. Additionally, the FMO method can be employed as an
analysis tool by using the inter-fragment (pairwise) interaction
energies, among others, and this feature has been utilized well in
biophysical and pharmaceutical chemistry. In recent years, the
methodological developments of FMO have been remarkable, and both
reliability and applicability have been enhanced, in particular,
for non-bio problems. The current trend of the parallel computing
facility is of the many-core type, and adaptation to modern
computer environments has been explored as well. In this book, a
historical review of FMO and comparison to other methods are
provided in Part I (two chapters) and major FMO programs
(GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II
(four chapters). dedicated to pharmaceutical activities (twelve
chapters). A variety of new applications with methodological
breakthroughs are introduced in Part IV (six chapters). Finally,
computer and information science-oriented topics including
massively parallel computation and machine learning are addressed
in Part V (six chapters). Many color figures and illustrations are
included. Readers can refer to this book in its entirety as a
practical textbook of the FMO method or read only the chapters of
greatest interest to them.
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