Téléchargez le livre : Recent Advances of the Fragment Molecular Orbital Method

Recent Advances of the Fragment Molecular Orbital Method

Enhanced Performance and Applicability

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Springer


Paru le : 2021-01-04



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Description

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 (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.
Pages
616 pages
Collection
n.c
Parution
2021-01-04
Marque
Springer
EAN papier
9789811592348
EAN PDF
9789811592355
Informations sur l'ebook
Nombre pages copiables
6
Nombre pages imprimables
61
Taille du fichier
25405 Ko
Ce livre est accessible aux handicaps Voir les informations sur l'accessibilité
Prix
147,69 €
EAN EPUB
9789811592355
Informations sur l'ebook
Nombre pages copiables
6
Nombre pages imprimables
61
Taille du fichier
124436 Ko
Ce livre est accessible aux handicaps Voir les informations sur l'accessibilité
Prix
147,69 €

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