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Bücher Englische Bücher Wissen & Bildung Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Recent Advances of the Fragment Molecular Orbital Method
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Recent Advances of the Fragment Molecular Orbital Method
(Broschiert, Englisch)
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Beschreibung
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. Dieses Produkt haben wir gerade leider nicht auf Lager.
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Technische Daten
Erscheinungsdatum
06.01.2022
Sprache
Englisch
EAN
9789811592379
Herausgeber
Springer Singapore
Sonderedition
Nein
Seitenanzahl
616
Auflage
1
Einbandart
Broschiert
Buch Untertitel
Enhanced Performance and Applicability
Autorenporträt
Yuji Mochizuki, Dr. Sci., Professor, Rikkyo University
Schlagwörter
Fragment molecular orbital, FMO, Parallel computation, Interaction analyses, Structure based drug design
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
MQP - Pharmazie, Apotheke
PNB - Medizinische Chemie, Pharmazeutische Chemie
PNR - Physikalische Chemie
Höhe
235 mm
Breite
15.5 cm
Hersteller: Springer, Europaplatz 3, Heidelberg, Deutschland, 69115, ProductSafety@springernature.com, Springer Nature Customer Service Center GmbH
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