The fragment molecular orbital method: practical applications to large molecular systems
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Boca Raton, Fla. [u.a.]
CRC Press
2009
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Literaturangaben |
| Beschreibung: | 276 S. zahlr. Ill., graph. Darst. 1 CD-ROM (12 cm) |
| ISBN: | 1420078488 9781420078480 |
Internformat
MARC
| LEADER | 00000nam a2200000 c 4500 | ||
|---|---|---|---|
| 001 | BV025603632 | ||
| 003 | DE-604 | ||
| 005 | 00000000000000.0 | ||
| 007 | t | ||
| 008 | 100417s2009 ad|| |||| 00||| eng d | ||
| 020 | |a 1420078488 |9 1-420-07848-8 | ||
| 020 | |a 9781420078480 |9 978-1-420-07848-0 | ||
| 035 | |a (OCoLC)551655049 | ||
| 035 | |a (DE-599)BVBBV025603632 | ||
| 040 | |a DE-604 |b ger |e rakwb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-11 | ||
| 082 | 0 | |a 541.22 | |
| 084 | |a VE 5300 |0 (DE-625)147116:253 |2 rvk | ||
| 084 | |a VE 5650 |0 (DE-625)147118:253 |2 rvk | ||
| 245 | 1 | 0 | |a The fragment molecular orbital method |b practical applications to large molecular systems |c ed. by Dmitri G. Fedorov ... |
| 264 | 1 | |a Boca Raton, Fla. [u.a.] |b CRC Press |c 2009 | |
| 300 | |a 276 S. |b zahlr. Ill., graph. Darst. |e 1 CD-ROM (12 cm) | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Literaturangaben | ||
| 650 | 0 | 7 | |a Molekülorbital |0 (DE-588)4127526-3 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Computational chemistry |0 (DE-588)4290091-8 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Quantenchemie |0 (DE-588)4047979-1 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Quantenchemie |0 (DE-588)4047979-1 |D s |
| 689 | 0 | 1 | |a Molekülorbital |0 (DE-588)4127526-3 |D s |
| 689 | 0 | 2 | |a Computational chemistry |0 (DE-588)4290091-8 |D s |
| 689 | 0 | |5 DE-604 | |
| 700 | 1 | |a Fedorov, Dmitri G. |4 edt | |
| 856 | 4 | 2 | |m OEBV Datenaustausch |q application/pdf |u 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 |3 Inhaltsverzeichnis |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-020198815 | ||
Datensatz im Suchindex
| _version_ | 1804142788143480832 |
|---|---|
| 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
|
| any_adam_object | 1 |
| author2 | Fedorov, Dmitri G. |
| author2_role | edt |
| author2_variant | d g f dg dgf |
| author_facet | Fedorov, Dmitri G. |
| building | Verbundindex |
| bvnumber | BV025603632 |
| classification_rvk | VE 5300 VE 5650 |
| ctrlnum | (OCoLC)551655049 (DE-599)BVBBV025603632 |
| dewey-full | 541.22 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.22 |
| dewey-search | 541.22 |
| dewey-sort | 3541.22 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01649nam a2200409 c 4500</leader><controlfield tag="001">BV025603632</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">00000000000000.0</controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">100417s2009 ad|| |||| 00||| eng d</controlfield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">1420078488</subfield><subfield code="9">1-420-07848-8</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9781420078480</subfield><subfield code="9">978-1-420-07848-0</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)551655049</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV025603632</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-11</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">541.22</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VE 5300</subfield><subfield code="0">(DE-625)147116:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VE 5650</subfield><subfield code="0">(DE-625)147118:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">The fragment molecular orbital method</subfield><subfield code="b">practical applications to large molecular systems</subfield><subfield code="c">ed. by Dmitri G. Fedorov ...</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Boca Raton, Fla. [u.a.]</subfield><subfield code="b">CRC Press</subfield><subfield code="c">2009</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">276 S.</subfield><subfield code="b">zahlr. Ill., graph. Darst.</subfield><subfield code="e">1 CD-ROM (12 cm)</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">Literaturangaben</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Molekülorbital</subfield><subfield code="0">(DE-588)4127526-3</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Computational chemistry</subfield><subfield code="0">(DE-588)4290091-8</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Quantenchemie</subfield><subfield code="0">(DE-588)4047979-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Molekülorbital</subfield><subfield code="0">(DE-588)4127526-3</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="2"><subfield code="a">Computational chemistry</subfield><subfield code="0">(DE-588)4290091-8</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Fedorov, Dmitri G.</subfield><subfield code="4">edt</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">OEBV Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">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</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-020198815</subfield></datafield></record></collection> |
| id | DE-604.BV025603632 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T22:37:20Z |
| institution | BVB |
| isbn | 1420078488 9781420078480 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-020198815 |
| oclc_num | 551655049 |
| open_access_boolean | |
| owner | DE-11 |
| owner_facet | DE-11 |
| physical | 276 S. zahlr. Ill., graph. Darst. 1 CD-ROM (12 cm) |
| publishDate | 2009 |
| publishDateSearch | 2009 |
| publishDateSort | 2009 |
| publisher | CRC Press |
| record_format | marc |
| 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 |
| work_keys_str_mv | AT fedorovdmitrig thefragmentmolecularorbitalmethodpracticalapplicationstolargemolecularsystems |