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

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Teruki Honmary, three indices and a comprehensive bibliography, as well as an extensive collection of maps, chronological tables and photographs. .978-1-4614-6232-3978-1-4419-6633-9Series ISSN 1568-2722 Series E-ISSN 2730-6984

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https://doi.org/10.1007/978-981-15-9235-5Fragment molecular orbital; FMO; Parallel computation; Interaction analyses; Structure based drug design

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978-981-15-9237-9Springer Nature Singapore Pte Ltd. 2021

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Comparison of Various Fragmentation Methods for Quantum Chemical Calculations of Large Molecular Sysficient order-. quantum chemical calculations of large (bio)molecular systems. After briefly illustrating the features of various fragmentation methods, their . and . are discussed from the viewpoints of cost, accuracy, viability, and versatility.

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The ABINIT-MP Programunique features such as a variety of efficient correlated methods and hybrid parallelism. Additionally, an associated graphical user interface (named as BioStation Viewer) has been provided for end-users. In this chapter, we summarize the current features of the ABINIT-MP program. Plans and activities of future developments are addressed as well.

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Recent Development of the Fragment Molecular Orbital Method in GAMESSThe development of the fragment molecular orbital (FMO) method in GAMESS is reviewed, summarizing implemented physical properties and computational methods. Algorithmic improvements of FMO to reduce memory requirements and to describe dipole moments in solution are also presented.

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Yuji Mochizuki,Shigenori Tanaka,Kaori FukuzawaCompiles a number of realistic and illustrative applications with color figures.Covers industrial activities of pharmaceutical companies.Addresses extensions of FMO to future computational environment