Holdings: The fragment molecular orbital method

The fragment molecular orbital method: practical applications to large molecular systems

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Bibliographic Details
Other Authors:	Fedorov, Dmitri G. (Editor)
Format:	Book
Language:	English
Published:	Boca Raton, Fla. [u.a.] CRC Press 2009
Subjects:	Molekülorbital Computational chemistry Quantenchemie
Online Access:	Inhaltsverzeichnis
Item Description:	Literaturangaben
Physical Description:	276 S. zahlr. Ill., graph. Darst. 1 CD-ROM (12 cm)
ISBN:	1420078488 9781420078480

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adam_text	IMAGE 1 CONTENTS EDITORS VII CONTRIBUTORS IX CHAPTER 1 INTRODUCTION 1 KAZUO KITAURA AND DMITRI G. FEDOROV CHAPTER 2 THEORETICAL BACKGROUND OF THE FRAGMENT MOLECULAR ORBITAL (FMO) METHOD AND ITS IMPLEMENTATION IN GAMESS 5 DMITRI G. FEDOROV AND KAZUO KITAURA CHAPTER 3 DEVELOPMENTS OF FMO METHODOLOGY AND GRAPHICAL USER INTERFACE INABINIT-MP 37 TATSUYA NAKANO, YUJI MOCHIZUKI, AKIFUMI KATO, KAORI FUKUZAWA, TAKESHI ISHIKAWA, SHINJI AMARI, IKUO KURISAKI, AND SHIGENORI TANAKA CHAPTER 4 EXCITED STATES OF PHOTOACTIVE PROTEINS BY CONFIGURATION INTERACTION STUDIES 63 YUJI MOCHIZUKI, TATSUYA NAKANO, NAOKI TAGUCHI, AND SHIGENORI TANAKA CHAPTER 5 THE FRAGMENT MOLECULAR ORBITAL-BASED TIME-DEPENDENT DENSITY FUNCTIONAL THEORY FOR EXCITED STATES IN LARGE SYSTEMS 91 MAHITO CHIBA, DMITRI G. FEDOROV, ANDKAZUO KITAURA CHAPTER 6 FMO-MD: ANAB /NZ F/O-BASED MOLECULAR DYNAMICS OF LARGE SYSTEMS 119 YUTO KOMEIJI CHAPTER 7 APPLICATION OF THE FMO METHOD TO SPECIFIC MOLECULAR RECOGNITION OF BIOMACROMOLECULES 133 KAORI FUKUZAWA, YUJI MOCHIZUKI, TATSUYA NAKANO, AND SHIGENORI TANAKA IMAGE 2 CHAPTER 8 DETAILED ELECTRONIC STRUCTURE STUDIES REVEALING THE NATURE OF PROTEIN-LIGAND BINDING 171 ISAO NAKANISHI, DMITRI G. FEDOROV, AND KAZUO KITAURA CHAPTER 9 HOW DOES THE FMO METHOD HELP IN STUDYING VIRUSES AND THEIR BINDING TO RECEPTORS? 193 TOSHIHIKO SAWADA, TOMOHIRO HASHIMOTO, HIROAKI TOKIWA, TOHRU SUZUKI, HIROFUMI NAKANO, HIDEHARU ISHIDA, MAKOTO KISO, AND YASUO SUZUKI CHAPTER 10 FMO AS A TOOL FOR STRUCTURE-BASED DRUG DESIGN 217 TOMONAGA OZAWA, KOSUKE OKAZAKI, AND MOTOHIRO NISHIO CHAPTER 11 MODELING A PROTEIN ENVIRONMENT IN AN ENZYMATIC CATALYSIS: A CASE STUDY OF THE CHORISMATE MUTASE REACTION 245 TOYOKAZU ISHIDA INDEX 269
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spelling	The fragment molecular orbital method practical applications to large molecular systems ed. by Dmitri G. Fedorov ... Boca Raton, Fla. [u.a.] CRC Press 2009 276 S. zahlr. Ill., graph. Darst. 1 CD-ROM (12 cm) txt rdacontent n rdamedia nc rdacarrier Literaturangaben Molekülorbital (DE-588)4127526-3 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Quantenchemie (DE-588)4047979-1 s Molekülorbital (DE-588)4127526-3 s Computational chemistry (DE-588)4290091-8 s DE-604 Fedorov, Dmitri G. edt OEBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020198815&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
spellingShingle	The fragment molecular orbital method practical applications to large molecular systems Molekülorbital (DE-588)4127526-3 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenchemie (DE-588)4047979-1 gnd
subject_GND	(DE-588)4127526-3 (DE-588)4290091-8 (DE-588)4047979-1
title	The fragment molecular orbital method practical applications to large molecular systems
title_auth	The fragment molecular orbital method practical applications to large molecular systems
title_exact_search	The fragment molecular orbital method practical applications to large molecular systems
title_full	The fragment molecular orbital method practical applications to large molecular systems ed. by Dmitri G. Fedorov ...
title_fullStr	The fragment molecular orbital method practical applications to large molecular systems ed. by Dmitri G. Fedorov ...
title_full_unstemmed	The fragment molecular orbital method practical applications to large molecular systems ed. by Dmitri G. Fedorov ...
title_short	The fragment molecular orbital method
title_sort	the fragment molecular orbital method practical applications to large molecular systems
title_sub	practical applications to large molecular systems
topic	Molekülorbital (DE-588)4127526-3 gnd Computational chemistry (DE-588)4290091-8 gnd Quantenchemie (DE-588)4047979-1 gnd
topic_facet	Molekülorbital Computational chemistry Quantenchemie
url	http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020198815&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
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