Holdings: Computational study on the catalytic mechanism of mtKasA

Computational study on the catalytic mechanism of mtKasA:

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Bibliographic Details
Main Author:	Lee, Wook (Author)
Format:	Thesis Book
Language:	English
Published:	2013
Subjects:	Tuberkelbakterium Enzymkatalyse Hochschulschrift
Online Access:	Volltext Inhaltsverzeichnis
Item Description:	Zsfassung in dt. und engl. Sprache
Physical Description:	114 S. graph. Darst.

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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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spelling	Lee, Wook Verfasser (DE-588)104448781X aut Computational study on the catalytic mechanism of mtKasA von Wook Lee Theoretische Untersuchungen des katalytischen Mechanismus von mtKasA 2013 114 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Zsfassung in dt. und engl. Sprache Würzburg, Univ., Diss., 2013 Tuberkelbakterium (DE-588)4186384-7 gnd rswk-swf Enzymkatalyse (DE-588)4152480-9 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Tuberkelbakterium (DE-588)4186384-7 s Enzymkatalyse (DE-588)4152480-9 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:20-opus-83989 https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-83989 Resolving-System kostenfrei Volltext DNB Datenaustausch application/pdf 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 Inhaltsverzeichnis
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

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