About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry:
Gespeichert in:
| Beteilige Person: | |
|---|---|
| Format: | Hochschulschrift/Dissertation Buch |
| Sprache: | Englisch |
| Veröffentlicht: |
München
Verl. Dr. Hut
2009
|
| Ausgabe: | 1. Aufl. |
| Schriftenreihe: | Medizinische Chemie
|
| Schlagwörter: | |
| Links: | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=017760701&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| Umfang: | 212 S. Ill., graph. Darst. 21 cm, 346 gr. |
| ISBN: | 9783868531275 |
Internformat
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| 245 | 1 | 0 | |a About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry |c Andreas Oliver Frank |
| 250 | |a 1. Aufl. | ||
| 264 | 1 | |a München |b Verl. Dr. Hut |c 2009 | |
| 300 | |a 212 S. |b Ill., graph. Darst. |c 21 cm, 346 gr. | ||
| 336 | |b txt |2 rdacontent | ||
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| 490 | 0 | |a Medizinische Chemie | |
| 502 | |a Zugl.: München, Techn. Univ., Diss., 2009 | ||
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Datensatz im Suchindex
| DE-BY-TUM_call_number | 0001 DM 27674 |
|---|---|
| DE-BY-TUM_katkey | 1705971 |
| DE-BY-TUM_location | Mag |
| DE-BY-TUM_media_number | 040007853490 |
| _version_ | 1821933741481656320 |
| adam_text | TABLE OF CONTENTS THE IDEA AND ITS ARCHITECTURE: A SHORT SYNOPSIS 1 1
BOTH SIDES OF THE MEDAL: NMR SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY 3
1.1 THE VERSATILE APPLICATION FIELDS OF SOLUTION-STATE NMR SPECTROSCOPY
4 1.1.1 STRUCTURE DETERMINATION OF SMALL MOLECULES IN SOLUTION 4 1.1.2
TRACING MOLECULAR DYNAMICS 8 1.1.3 ELUCIDATION OF RECEPTOR-LIGAND
INTERACTIONS 12 1.2 UTILIZATION OF COMPUTATIONAL TOOLS IN MEDICINAL
CHEMISTRY 17 1.2.1 DATABASE SCREENING BASED ON PHARMACOPHORE MODELS 18
1.2.2 DOCKING FOR THE PREDICTION OF MOLECULAR INTERACTIONS 20 1.2.3 QSAR
AS VIRTUAL SIMILARITY SEARCH METHOD 23 1.2.4 THE CONCEPT OF MOLECULAR
DYNAMICS SIMULATIONS 26 1.2.4.1 FORCE FIELDS AS BACKBONE OF MD
SIMULATIONS 28 1.2.4.2 SEARCHING THE CONFORMATIONAL SPACE 29 1.2.4.3 THE
CALCULATION OF MOLECULAR ENSEMBLES 31 1.2.4.4 COMPARISON OF EXPERIMENTS
WITH SIMULATION RESULTS 32 1.2.4.5 THE OPERATOR PROBLEM 34 1.3
DETERMINATION OF DYNAMIC PEPTIDE CONFORMATIONS: A TUTORIAL 34 1.3.1 NMR
SPECTROSCOPY AS BACKBONE OF CONFORMATIONAL STUDIES 35 1.3.1.1
ELUCIDATION OF HOMO-AND HETERONUCLEAR J-COUPLINGS 35 1.3.1.2 COLLECTING
PAIRWISE DISTANCE INFORMATIONS 38 1.3.1.3 MEASUREMENT OF RESIDUAL
DIPOLAR COUPLINGS 43 1.3.2 DISTANCE GEOMETRY AS STRUCTURE GENERATING
TOOL 46 1.3.2. BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/995735794
DIGITALISIERT DURCH 1.3.3.3 PERFORMANCE OF RESTRAINED AND FREE MOLECULAR
DYNAMICS RUNS 60 1.3.3.4 SIMULATIONS WITH ADVANCED SAMPLING TECHNIQUES
62 1.3.3.5 RELIABILITY CHECK AND ANALYSIS OF MD SIMULATIONS 65 1.3.3.6
THE WAY FROM EXPERIMENTS TO STRUCTURE PRESENTATION 68 1.4 REFERENCES 71
2 TAKING FOCUSED PHOTOGRAPHS: DETERMINATION OF MOLECULAR ARRANGEMENTS 81
2.1 /V-METHYLATED AMINO ACIDS AS PROLINE SUBSTITUTES IN CONFORMATIONAL
DESIGN 82 2.1.1 THE SCIENTIFIC QUESTION 82 2.1.2 ALANINE AS TEMPLATE
AMINO ACIDS 83 2.1.3 PEPTIDES CONTAINING ONE A/-METHYLATION OR ONE
PROLINE 83 2.1.4 PEPTIDES CONTAINING TWO A/-METHYLATIONS OR TWO PROLINES
85 2.1.5 PEPTIDES CONTAINING ONE A/-METHYLATION AND ONE PROLINE 87 2.1.6
CONCLUSION 88 2.1.7 REAGENTS, METHODS, AND EXPERIMENTS 88 2.1.8
DECLARATION 90 2.2 AN ALTERNATIVE APPROACH OF CONFIGURATIONAL AND
CONFORMATIONAL ANALYSIS 90 2.2.1 THE SCIENTIFIC QUESTION 91 2.2.2
STRUCTURAI ASPECTS OF STAUROSPORINE 91 2.2.3 MEASUREMENTS OF
STAUROSPORINE IN DEUTERATED POLYSTYRENE 92 2.2.4 SINGULAR VALUE
DECOMPOSITION 93 2.2.5 MOLECULAR DYNAMICS SIMULATIONS 95 2.2.6
CONCLUSION 98 2.2.7 REAGENTS, METHODS, AND EXPERIMENTS 98 2.2.8
DECLARATION 99 2.3 VERIFYING THE CONSTITUTION OF FUNCTIONALIZED
BIOMOLECULES 100 2.3.1 THE SCIENTIFIC QUESTION 100 2.3.2 AFFINITY
MARKERS AND THE CONCEPT OF BIOSENSORS 101 2.3.3 VERIFYING THE STRUCTURES
OF FERROCENE CONTAINING AFFINITY MARKERS 102 2.3. 3 IMAGING THE REAL
WORLD: SIMULATION OF MOLECULAR DYNAMICS 117 3.1 CONFORMATIONAL DYNAMICS
OF AN INTEGRIN INHIBITOR IN VARIOUS ENVIRONMENTS 118 3.1.1 THE
SCIENTIFIC QUESTION 118 3.1.2 CILENGITIDE AS PEPTIDIC INTEGRIN INHIBITOR
119 3.1.3 STRUCTURAL STUDIES OF CILENGITIDE IN VARIOUS ENVIRONMENTS 120
3.1.4 THE DYNAMICAL BEHAVIOR OF CILENGITIDE 123 3.1.5 THE BINDING MODE
OF CILENGITIDE AND ITS RECEPTOR INTEGRIN 125 3.1.6 CONCLUSION 127 3.1.7
REAGENTS, METHODS, AND EXPERIMENTS 127 3.1.8 DECLARATION 128 3.2
ORIENTATIONAL PREFERENCES OF SMALL MOLECULES IN ALIGNMENT MEDIA 129
3.2.1 THE SCIENTIFIC QUESTION 129 3.2.2 CHOICE OF A ROBUST TEST SYSTEM
130 3.2.3 SEARCH FOR AN ADEQUATE MD SIMULATION SETUP 131 3.2.4
COMPUTATIONAL PREDICTION OF RESIDUAL DIPOLAR COUPLINGS 135 3.2.5
DETERMINATION OF THE ORIGIN OF THE ALIGNMENT 137 3.2.6 WEAKNESSES OF THE
MD SIMULATION APPROACH 139 3.2.7 CONCLUSION 139 3.2.8 REAGENTS, METHODS,
AND EXPERIMENTS 140 3.2.9 DECLARATION 140 3.3 RELATING MOLECULAR
CHARACTERISTICS TO THE CELLULAR UPTAKE OF CYCLIC PEPTIDES....141 3.3.1
THE SCIENTIFIC QUESTION 141 3.3.2 STUDYING THE CELLULAR TRANSPORT OF
TEST SET MOLECULES 142 3.3.3 ELUCIDATION OF MOLECULAR FLEXIBILITIES 144
3.3.4 EXAMINATION OF STRUCTURAL FEATURES 146 3.3.5 CORRELATING DYNAMICS
AND STRUCTURES WITH MEASURED PERMEABILITIES 148 3.3.6 POSSIBLE WAYS TO
IMPROVE THE MD CALCULATIONS 151 3.3. 4.1.1 THE SCIENTIFIC QUESTION 160
4.1.2 THE RELEVANCE OF PHOSPHORUS IN CHEMISTRY AND MEDICINE 161 4.1.3
SCREENING OF A SMALL COMPOUND LIBRARY 163 4.1.4 RECOVERY OF A LIGAND
WITH MEDIUM RECEPTOR AFFINITY 165 4.1.5 TITRATION OF A NEW-FOUND
RECEPTOR LIGAND 165 4.1.6 TWO-DIMENSIONAL EXPERIMENTS 166 4.1.7
CONCLUSION 167 4.1.8 REAGENTS, METHODS, AND EXPERIMENTS 168 4.1.9
DECLARATION 169 4.2 VIRTUAL SCREENING FOR AND DOCKING OF POTENTIAL
HOP-PROTEIN LIGANDS 169 4.2.1 THE SCIENTIFIC QUESTION 170 4.2.2 THE
HSP90 BINDING MODE OF HOP 170 4.2.3 CREATION OF A PHARMACOPHORE MODEL
172 4.2.4 VIRTUAL SCREENING OF COMPOUND LIBRARIES 173 4.2.5 DOCKING OF
SELECTED SCREENING HITS 174 4.2.6 EXPERIMENTAL BINDING STUDIES 176 4.2.7
CONCLUSION 178 4.2.8 REAGENTS, METHODS, AND EXPERIMENTS 178 4.2.9
DECLARATION 179 4.3 IDENTIFICATION OF AMYLOID PEPTIDE BINDERS VIA QSAR
BASED METHODS 180 4.3.1 THE SCIENTIFIC QUESTION 180 4.3.2 BIOLOGICAL
BACKGROUND OF ALZHEIMER S DISEASE 181 4.3.3 DESIGN OF VARIOUS QSAR
MODELS 182 4.3.4 EXAMINATION OF THE PREDICTABILITY POWER VIA TEST SET
LIGANDS 184 4.3.5 PROPOSITIONS FOR MORE EFFECTIVE AMYLOID TRACER
MOLECULES 186 4.3.6 CONCLUSION 187 4.3.7 REAGENTS, METHODS, AND
EXPERIMENTS 188 4.3.8 DECLARATION 189 4.4 REFERENCES 189 5 SUMMING UP
AND LOOKING AHEAD: CONCLUSIONS AND PERSPECTIVES 193 APPENDIX
|
| any_adam_object | 1 |
| author | Frank, Andreas Oliver 1978- |
| author_GND | (DE-588)138677557 |
| author_facet | Frank, Andreas Oliver 1978- |
| author_role | aut |
| author_sort | Frank, Andreas Oliver 1978- |
| author_variant | a o f ao aof |
| building | Verbundindex |
| bvnumber | BV035706869 |
| classification_tum | CHE 893d CHE 026d CHE 244d |
| ctrlnum | (OCoLC)643113512 (DE-599)DNB995735794 |
| dewey-full | 542.85 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 542 - Techniques, equipment & materials |
| dewey-raw | 542.85 |
| dewey-search | 542.85 |
| dewey-sort | 3542.85 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Biologie |
| edition | 1. Aufl. |
| format | Thesis Book |
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| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV035706869 |
| illustrated | Illustrated |
| indexdate | 2024-12-20T13:41:08Z |
| institution | BVB |
| isbn | 9783868531275 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-017760701 |
| oclc_num | 643113512 |
| open_access_boolean | |
| owner | DE-19 DE-BY-UBM DE-91 DE-BY-TUM DE-12 |
| owner_facet | DE-19 DE-BY-UBM DE-91 DE-BY-TUM DE-12 |
| physical | 212 S. Ill., graph. Darst. 21 cm, 346 gr. |
| publishDate | 2009 |
| publishDateSearch | 2009 |
| publishDateSort | 2009 |
| publisher | Verl. Dr. Hut |
| record_format | marc |
| series2 | Medizinische Chemie |
| spellingShingle | Frank, Andreas Oliver 1978- About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry Biochemie (DE-588)4006777-4 gnd Pharmazeutische Chemie (DE-588)4132158-3 gnd Magnetische Kernresonanz (DE-588)4037005-7 gnd NMR-Spektroskopie (DE-588)4075421-2 gnd Klinische Chemie (DE-588)4135255-5 gnd Naturstoffchemie (DE-588)4171332-1 gnd Molekülmodell (DE-588)4170375-3 gnd Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4006777-4 (DE-588)4132158-3 (DE-588)4037005-7 (DE-588)4075421-2 (DE-588)4135255-5 (DE-588)4171332-1 (DE-588)4170375-3 (DE-588)4290091-8 (DE-588)4113937-9 |
| title | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry |
| title_auth | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry |
| title_exact_search | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry |
| title_full | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry Andreas Oliver Frank |
| title_fullStr | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry Andreas Oliver Frank |
| title_full_unstemmed | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry Andreas Oliver Frank |
| title_short | About the interplay of NMR spectroscopy and molecular modeling within bioorganic and medicinal chemistry |
| title_sort | about the interplay of nmr spectroscopy and molecular modeling within bioorganic and medicinal chemistry |
| topic | Biochemie (DE-588)4006777-4 gnd Pharmazeutische Chemie (DE-588)4132158-3 gnd Magnetische Kernresonanz (DE-588)4037005-7 gnd NMR-Spektroskopie (DE-588)4075421-2 gnd Klinische Chemie (DE-588)4135255-5 gnd Naturstoffchemie (DE-588)4171332-1 gnd Molekülmodell (DE-588)4170375-3 gnd Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Biochemie Pharmazeutische Chemie Magnetische Kernresonanz NMR-Spektroskopie Klinische Chemie Naturstoffchemie Molekülmodell Computational chemistry Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=017760701&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT frankandreasoliver abouttheinterplayofnmrspectroscopyandmolecularmodelingwithinbioorganicandmedicinalchemistry |
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0001 DM 27674 Lageplan |
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| Exemplar 1 | Ausleihbar Am Standort |