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 |  | 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 | doi | https://doi.org/10.1007/978-981-15-9235-5 | isbn_softcover | 978-981-15-9237-9 | isbn_ebook | 978-981-15-9235-5 | copyright | Springer Nature Singapore Pte Ltd. 2021 |
The information of publication is updating
|
|