The influence of Hofmeister ions on the structure of prlonie-based peptide models: a combined NMR and MD study
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| Format: | Abschlussarbeit Mikrofilm Buch |
| Sprache: | English |
| Veröffentlicht: |
Köln
2015
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| Online-Zugang: | The influence of Hofmeister ions on the structure of prlonie-based peptide models Inhaltsverzeichnis |
| Beschreibung: | Zusammenfassung in deutscher und englischer Sprache |
| Beschreibung: | 2 Mikrofiches (XVI, 152 Seiten) Illustrationen |
Internformat
MARC
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| 245 | 1 | 0 | |a The influence of Hofmeister ions on the structure of prlonie-based peptide models |b a combined NMR and MD study |c vorgelegt von Andreas Bröhl aus Köln |
| 264 | 1 | |a Köln |c 2015 | |
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Datensatz im Suchindex
| _version_ | 1804176217047302144 |
|---|---|
| adam_text | CONTENTS
1 SUMMARY 1
1.1 SYNTHESIS OF PROLINE-BASED 2
1.2 INFLUENCE OF THE SODIUM SALTS ON PROLINE
CIS/TRANS ISOMERIZATION . 3
1.3 DETECTION OF PREFERRED BINDING S I T E S
............................................... 4
1.4 ASSOCIATION OF ACETATE AND PEPTIDE MODELS PROBED BY DOSY NMR 7
2 INTRODUCTION 9
3 BACKGROUND 11
3.1 THE HOFMEISTER SERIES OF IONS AND PROTEIN STRUCTURE . . . . . . . 11
3.2 THE ROLE OF PROLINE RESIDUES IN PROTEIN STRUCTURES . . . . . . . 16
3.2.1 STRUCTURAL FEATURES OF PROLINE RESIDUES . . . . . . . . . . 16
3.2.2 PROLYL ISOMERIZATION AS KEY STEP IN BIOCHEMICAL PROCESSES 17
3.3 CONFORMATION OF PROLINE-BASED PEPTIDE MODELS AND SMALL PEPTIDES 20
3.3.1 NATURE OF C - AND N-TERMINAL CARBONYL GROUPS . . . . . . 20
3.3.2 RING S
UBSTITUTION..................................................................
21
3.3.3 RESIDUES AT
C-
AND N -T ERM INI
...........................................
23
3.3.4 HYDROGEN BONDS
*
SOLVENT EFFECTS, A D 24
3.4 DYNAMIC NMR SPECTROSCOPY
...........................................................
29
3.5 PROBING MOLECULAR INTERACTIONS BY NMR SPECTROSCOPY . . . . . . 32
3.5.1 BINDING OF ANIONS TO BIOMOLECULES
..................................
32
3.5.2 DETECTION OF SUPRAMOLECULAR AGGREGATES BY DOSY NMR 34
3.6 MOLECULAR DYNAMICS SIMULATIONS
.............................................. 37
3.6.1 FREE ENERGY CALCULATIONS: UMBRELLA SAMPLING . . . . . . 38
4 OBJECTIVE OF THIS WORK 41
5 RESULTS AND DISCUSSION 43
5.1 SYNTHESIS OF PEPTIDES AND PEPTIDE M O D
ELS....................................... 43
48
.....................................................
5.2
RESULTS FROM NMR SPECTROSCOPY
48
. .
.
5.2.1
IDENTIFICATION OF PREFERENTIALLY POPULATED CONFORMERS
51
. .
5.2.2
INFLUENCE OF NAOAC
*
NASCN, AND NA2S
*
4
ON KTRANS/CIS
5.2.3
TEMPERATURE DEPENDENCE OF KTRANS/CIS IN PURE WATER AND AT
56
.....................................................
HIGH SALT CONCENTRATIONS
60
. . . .
5.2.4
PEPTIDE-ANION INTERACTIONS: PREFERRED BINDING SITES
71
^
5.2.5
PROBING INTERMOLECULAR INTERACTO
88
........................................................
5.3
RESULTS FROM MD S IM U LATIO N S
88
. . . . .
5.3.1
FREE ENERGY CALCULATIONS: POSITIONS OF KTRANS/CIS
5.3.2
PREFERRED BINDING SITES: RADIAL AND SPATIAL DISTRIBUTION
94
. . . .
FUNCTIONS, AND TIMESCALES FOR LOCAL ION EXCHANGES
115
6
CONCLUSION AND OUTLOOK
117
7
EXPERIMENTAL SECTION
117
.....................................................
7.1
GENERAL EXPERIMENTAL CONDITIONS
120
......................................
7.2
SYNTHESIS OF PEPTIDE MODELS AND P E P TID E S
120
. .
. .
)1(
**-ACETYL PROLINE METHYL ESTER
(**)-
7.2.1
SYNTHESIS OF
121
.
. . . .
)4(
ACETYL PROLINE ETHYL ESTER
-
*
/A
( *)-
7.2.2
SYNTHESIS OF
AS-(IERI.-BUTYLOXYCARBONYL) PROLINE METHYL
(**)-
7.2.3
SYNTHESIS OF
123
.............................................................................
)
3
(
AMIDE
ERI.-BUTYLOXYCARBONYL) PROLYL GLYCINE
(.*)-^-(
7.2.4
SYNTHESIS OF
125
....................................................................
)5(
METHYL ESTER
7.2.5
SYNTHESIS OF (5)-IV-(IERI.-BUTYLOXYCARBONYL) PHENYLALANYL
128
...............................................
)6(
PROLINE METHYL ESTER
(.*)-
7.2.6
SYNTHESIS OF (S)-N-(TERT.-H IT*IOX*CARHONY[) PROLYL (^)-LEUCINE
130
....................................................................
)
7
(
METHYL ESTER
132
7.3
NMR EXPERIMENTS
132
7.3.1
PREPARATION OF SALT-CONTAINING AQUEOUS PEPTIDE SOLUTIONS
7.3.2
DETERMINATION OF KTRANS/CIS IN DEPENDENCE OF SALT CONCEN
-
132
.................................................................................
TR A T I O N S
133
7.3.3
DETERMINATION OF KTRANS/CIS IN DEPENDENCE OF THE TEMPERATURE
134
. . . . . . . . . . .
7.3.4
CHEMICAL SHIFT DIFFERENCE EXPERIMENTS
134
. . . . . . .
)
7.3.5
DIFFUSIONORDERED NMR EXPERIMENTS (DOSY
135
....................................................................
7.3.6
PULSE P RO G RA M S
136
..................................................
7.4
MOLECULAR DYNAMICS SIMULATIONS
8 LIST OF ABBREVIATIONS
139
BIBLIOGRAPHY 141
|
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| indexdate | 2024-07-10T07:28:40Z |
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| language | English |
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| spelling | Bröhl, Andreas 1986- Verfasser (DE-588)1084792052 aut The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study vorgelegt von Andreas Bröhl aus Köln Köln 2015 2 Mikrofiches (XVI, 152 Seiten) Illustrationen txt rdacontent h rdamedia he rdacarrier 24x Zusammenfassung in deutscher und englischer Sprache Dissertation Universität zu Köln 2016 (DE-588)4113937-9 Hochschulschrift gnd-content http://digitool.hbz-nrw.de:1801/webclient/DeliveryManager?pid=6665463&custom_att_2=simple_viewer The influence of Hofmeister ions on the structure of prlonie-based peptide models Inhaltsverzeichnis DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028967496&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Bröhl, Andreas 1986- The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study |
| subject_GND | (DE-588)4113937-9 |
| title | The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study |
| title_auth | The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study |
| title_exact_search | The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study |
| title_full | The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study vorgelegt von Andreas Bröhl aus Köln |
| title_fullStr | The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study vorgelegt von Andreas Bröhl aus Köln |
| title_full_unstemmed | The influence of Hofmeister ions on the structure of prlonie-based peptide models a combined NMR and MD study vorgelegt von Andreas Bröhl aus Köln |
| title_short | The influence of Hofmeister ions on the structure of prlonie-based peptide models |
| title_sort | the influence of hofmeister ions on the structure of prlonie based peptide models a combined nmr and md study |
| title_sub | a combined NMR and MD study |
| topic_facet | Hochschulschrift |
| url | http://digitool.hbz-nrw.de:1801/webclient/DeliveryManager?pid=6665463&custom_att_2=simple_viewer http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028967496&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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