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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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書(shū)目名稱(chēng)Recent Advances of the Fragment Molecular Orbital Method
副標(biāo)題Enhanced Performance
編輯Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa
視頻videohttp://file.papertrans.cn/824/823068/823068.mp4
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
圖書(shū)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
關(guān)鍵詞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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Shigenori Tanakaw has frequently been heard, especially during the Reagan administration, and a combination of change in the Soviet Union, new developments in arms control and new US strategic initiatives has created a certain unease in the relations of the USA with its European allies. European economic strength i
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Yuji Mochizuki,Tatsuya Nakano,Kota Sakakura,Yoshio Okiyama,Hiromasa Watanabe,Koichiro Kato,Yoshinobuhe links they provide to the outside world. Port-cities in Europe have faced significant change, first with the loss of heavy industry, emergence of Eastern European democracies, and the widening of the European Community (now European Union) during the second half of the twentieth century, and more
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based on the principle of electoral competition. Periodic elections gave assurance of at least a hypothetical alternation of power and ensured governmental accountability. Most of these party systems reflected a democratic tradition that stretched back into the late nineteenth century. Some were a c
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