Computational study on the catalytic mechanism of mtKasA
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
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2013
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| 100 | 1 | |a Lee, Wook |e Verfasser |0 (DE-588)104448781X |4 aut | |
| 245 | 1 | 0 | |a Computational study on the catalytic mechanism of mtKasA |c von Wook Lee |
| 246 | 1 | 3 | |a Theoretische Untersuchungen des katalytischen Mechanismus von mtKasA |
| 264 | 1 | |c 2013 | |
| 300 | |a 114 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Zsfassung in dt. und engl. Sprache | ||
| 502 | |a Würzburg, Univ., Diss., 2013 | ||
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| 912 | |a ebook | ||
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Datensatz im Suchindex
| DE-BY-TUM_katkey | 1967437 |
|---|---|
| DE-BY-UBG_katkey | 3015551 |
| _version_ | 1816713907833667584 |
| adam_text | CONTENTS
CHAPTER 1 INTRODUCTION 1
CHAPTER 2 BACKGROUND 5
2.1 BETA-KETOACYL ACP SYNTHASE I (KASA) 5
2.1.1 FATTY ACID SYNTHESIS (FAS) SYSTEM IN MYCOBACTERIA 5
2.1.2 CATALYTIC MECHANISM OF KASA 8
2.2 QUANTUM MECHANICAL (QM) METHODS 14
2.2.1 DENSITY FUNCTIONAL THEORY (DFT) 14
2.2.1.1 MOTIVATION AND EARLY ATTEMPT 14
2.2.1.2 KOHN-SHAM (KS) APPROACH 15
2.2.1.3 EXCHANGE-CORRELATION ENERGY FUNCTIONAL 16
2.2.2 SEMI-EMPIRICAL METHODS 17
2.2.2.1 INTRODUCTION 17
2.2.2.2 MODIFIED NEGLECT OF DIATOMIC OVERLAP (MNDO) 18
2.2.2.3 AUSTIN MODEL 1 (AMI).... 20
2.2.2.4 RECIFE MODEL 1 (RM1) 21
2.3 FREE ENERGY CALCULATIONS 22
2.3.1 ENSEMBLE AVERAGE 22
2.3.2 FREE ENERGY PERTURBATION (FEP) METHOD 23
2.3.3 UMBRELLA SAMPLING 26
2.4 SALT BRIDGES 30
CHAPTER 3 RESULTS AND DISCUSSION 32
3.1 THE PROTONATION STATE OF CATALYTIC RESIDUES IN THE RESTING STATE 32
3.1.1 COMPUTATIONAL DETAILS 33
3.1.2 DETERMINING THE ORIENTATION OF THE IMIDAZOLE RING OF HIS345 35
3.1.3 THE PREFERRED PROTONATION STATE OF CATALYTIC RESIDUES IN THE
RESTING STATE 39
3.1.4 THE MOLECULAR REASON OF THE ACYL-TRANSFER ACTIVITY IN THE HIS311
ALA VARIANT 53
3.1.5 DISCUSSION 56
3.2 THE MECHANISM OF THE DECARBOXYLATION REACTION IN KASA 59
3.2.1 COMPUTATIONAL DETAILS 59
3.2.2 THE INFLUENCE OF THE LYS340/GLU354 PAIR ON HIS311 . . 61
HTTP://D-NB.INFO/1047315513
3.2.3 THE INFLUENCE OF HIS311 ON THE LYS340/GLU354 PAIR 65
3.2.4 DISCUSSION 67
3.3 THE DETAILED MECHANISM OF THE ACTIVATION IN KASA 71
3.3.1 COMPUTATIONAL DETAILS 71
3.3.2 THE PROTONATION STATE OF THE RESTING STATE REVISITED 74
3.3.3 THE ROLE OF PHE404 IN THE ACTIVATION OF KASA 80
3.3.4 DISCUSSION 84
CHAPTER 4 SUMMARY 89
CHAPTER 5 ZUSAMMENFASSUNG 93
CHAPTER 6 REFERENCES 97
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| any_adam_object | 1 |
| author | Lee, Wook |
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| author_sort | Lee, Wook |
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| bvnumber | BV041438196 |
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| illustrated | Illustrated |
| indexdate | 2024-11-25T17:37:10Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-026885012 |
| oclc_num | 864627042 |
| open_access_boolean | 1 |
| owner | DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 |
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| physical | 114 S. graph. Darst. |
| psigel | ebook |
| publishDate | 2013 |
| publishDateSearch | 2013 |
| publishDateSort | 2013 |
| record_format | marc |
| spellingShingle | Lee, Wook Computational study on the catalytic mechanism of mtKasA Tuberkelbakterium (DE-588)4186384-7 gnd Enzymkatalyse (DE-588)4152480-9 gnd |
| subject_GND | (DE-588)4186384-7 (DE-588)4152480-9 (DE-588)4113937-9 |
| title | Computational study on the catalytic mechanism of mtKasA |
| title_alt | Theoretische Untersuchungen des katalytischen Mechanismus von mtKasA |
| title_auth | Computational study on the catalytic mechanism of mtKasA |
| title_exact_search | Computational study on the catalytic mechanism of mtKasA |
| title_full | Computational study on the catalytic mechanism of mtKasA von Wook Lee |
| title_fullStr | Computational study on the catalytic mechanism of mtKasA von Wook Lee |
| title_full_unstemmed | Computational study on the catalytic mechanism of mtKasA von Wook Lee |
| title_short | Computational study on the catalytic mechanism of mtKasA |
| title_sort | computational study on the catalytic mechanism of mtkasa |
| topic | Tuberkelbakterium (DE-588)4186384-7 gnd Enzymkatalyse (DE-588)4152480-9 gnd |
| topic_facet | Tuberkelbakterium Enzymkatalyse Hochschulschrift |
| url | https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-83989 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026885012&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT leewook computationalstudyonthecatalyticmechanismofmtkasa AT leewook theoretischeuntersuchungendeskatalytischenmechanismusvonmtkasa |