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Titlebook: Recent Advances of the Fragment Molecular Orbital Method; Enhanced Performance Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa Book 2021 Spr

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书目名称Recent Advances of the Fragment Molecular Orbital Method
副标题Enhanced Performance
编辑Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa
视频video
概述Compiles a number of realistic and illustrative applications with color figures.Covers industrial activities of pharmaceutical companies.Addresses extensions of FMO to future computational environment
图书封面Titlebook: Recent Advances of the Fragment Molecular Orbital Method; Enhanced Performance Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa Book 2021 Spr
描述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 FMOand 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 (twel
出版日期Book 2021
关键词Fragment molecular orbital; FMO; Parallel computation; Interaction analyses; Structure based drug design
版次1
doihttps://doi.org/10.1007/978-981-15-9235-5
isbn_softcover978-981-15-9237-9
isbn_ebook978-981-15-9235-5
copyrightSpringer Nature Singapore Pte Ltd. 2021
The information of publication is updating

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