Protein simulations:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Amsterdam [u.a.]
Elsevier, Acad. Press
2003
|
| Schriftenreihe: | Advances in protein chemistry
66 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 449 S., [9] Bl. Ill., graph. Darst. |
| ISBN: | 0120342669 |
Internformat
MARC
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| 245 | 1 | 0 | |a Protein simulations |c ed. by Valerie Daggett |
| 264 | 1 | |a Amsterdam [u.a.] |b Elsevier, Acad. Press |c 2003 | |
| 300 | |a X, 449 S., [9] Bl. |b Ill., graph. Darst. | ||
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| 490 | 1 | |a Advances in protein chemistry |v 66 | |
| 650 | 7 | |a Eiwitten |2 gtt | |
| 650 | 7 | |a Geneesmiddelen |2 gtt | |
| 650 | 7 | |a Proteínas |2 larpcal | |
| 650 | 4 | |a Protéines - Recherche | |
| 650 | 4 | |a Protéines - Structure - Simulation par ordinateur | |
| 650 | 7 | |a Simulatie |2 gtt | |
| 650 | 7 | |a Structuur-activiteit-relatie |2 gtt | |
| 650 | 4 | |a Computer Simulation | |
| 650 | 4 | |a Models, Molecular | |
| 650 | 4 | |a Proteins |x Research | |
| 650 | 4 | |a Proteins |x Structure |x Computer simulation | |
| 650 | 4 | |a Proteins |x chemistry | |
| 650 | 4 | |a Proteins |x metabolism | |
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Datensatz im Suchindex
| _version_ | 1804130420718043136 |
|---|---|
| adam_text | ADVANCES I N PROTEIN CHEMISTR Y VOLUME 66 PROTEIN SIMULATION S VALERIE
DAGGETT PREFACE IX ASSESSMENT OF THE ROLE OF COMPUTATIONS IN STRUCTURAL
BIOLOG Y IRWIN D . KUNTZ AND DAVID A . AGARD I. INTRODUCTION 1 II.
COMPARISON OF THE ROLE OF COMPUTATION IN THE STUDY OF SMALL MOLECULES
AND MACROMOLECULES 2 III. COMPARISON OF THEORY AND EXPERIMENT 5 IV.
MOLECULAR RECOGNITION AND DOCKING 8 V. ERROR ESTIMATION AND ERROR
PROPAGATION IN EXPERIMENT AND THEORY 1 0 VI. THE ROLE OF MODELS IN
PROTEIN SIMULATIONS 1 3 VII. PARAMETERIZATION 1 5 VIII. TESTING OF
THEORETICAL MODELS FOR STRUCTURAL BIOLOGY 1 6 IX. CONCLUSIONS 1 9
REFERENCES 1 9 FORCE FIELDS FOR PROTEIN SIMULATIONS JAY W. PONDER AND
DAVID A . CASE I. INTRODUCTION 2 7 II. PROTEIN FORCE FIELDS, 1980 TO THE
PRESENT 3 0 III. BEYOND FIXED ATOMIC POINT-CHARGE ELECTROSTATICS 4 5 IV.
MODELING THE SOLVENT ENVIRONMENT 6 2 V. CONCLUSIONS 7 7 REFERENCES 7 8
PROTEIN SIMULATION AND DRUG DESIG N CHUNG F . WONG AND J . ANDREW
MCCAMMON I. INTRODUCTION 8 7 II. FIXED-CONFORMATION MODELS 88 III.
INCLUDING PROTEIN AND LIGAND FLEXIBILITY I N MODELING MOLECULAR
RECOGNITION 95 IV. FAST APPROXIMATE SIMULATION METHODS FOR CALCULATING
BINDING FREE ENERGIES 103 V. INCLUDING PROTEIN FLEXIBILITY IN VIRTUAL
SCREENING 11 1 VI. ENHANCED SAMPLING VIA THE REPLICA-EXCHANGE METHOD 11
5 VII. CONCLUSIONS 117 REFERENCES 11 8 FREE ENERGY CALCULATIONS AND
LIGAND BINDIN G BORN O . BRANDSDAL, FREDRIK OSTERBERG, MARTIN ALMLOEF,
ISABELLA FEIERBERG , VICTOR B. LUZHKOV, AND JOHAN AQVIS T I.
INTRODUCTION 12 3 II. FREE ENERGY PERTURBATION AND THERMODYNAMIC
INTEGRATION 12 5 III. EXTRAPOLATION OF FREE ENERGIES 13 5 IV. LINEAR
INTERACTION ENERGY APPROACHES 13 7 V. MM-PBSA 14 7 VI. PROFEC 14 9 VII.
A-DYNAMICS AND CHEMICAL MC/MD 15 1 VIII. CONCLUSIONS 15 4 REFERENCES 15
5 MEMBRANE PROTEIN SIMULATIONS: ION CHANNELS AND BACTERIAL OUTE R
MEMBRANE PROTEIN S CARMEN DOMENE, PETER J . BOND, AND MARK S. P . SANSOM
I. INTRODUCTION 159 II. SIMULATION METHODS 16 2 III. ION CHANNELS 16 6
IV. OUTER MEMBRANE PROTEINS 174 V. FUTURE PROSPECTS 18 3 REFERENCES 185
LARGE SCALE SIMULATION OF PROTEIN MECHANICS AND FUNCTIO N EMAD
TAJKHORSHID, ALEKSIJ AKSIMENTIEV, ILYA BALABIN, MU GAO, BARR Y
ISRALEWITZ, JAMES C . PHILLIPS, FANGQIANG ZHU, AND KLAUS SCHULTEN I.
INTRODUCTION 195 II. TECHNOLOGY FOR SIMULATION AND VISUALIZATION O F
LARGE BIOMOLECULAR SYSTEMS 198 III. AQUAPORINS-MEMBRANE WATER CHANNELS
20 1 IV. ENERGY CONVERSION IN ATP SYNTHASE 21 1 V. MECHANICAL SIGNALING
IN FIBRONECTIN 232 VI. OUTLOOK 237 REFERENCES 239 STRUCTURE/FUNCTION
CORRELATIONS OF PROTEINS USING MM, QM/MM AN D RELATED APPROACHES :
METHODS, CONCEPTS, PITFALLS, AND CURRENT PROGRES S A. SHURKI AND A .
WARSHEL I . INTRODUCTION 249 II. CLASSICAL FORCE FIELDS AND THEIR USE
250 III. EVALUATION OF ELECTROSTATIC FREE ENERGIE S OF MACROMOLECULES
258 VI. METHODS FOR SIMULATION OF CHEMICAL PROCESSE S IN ENZYMES 263 V.
STUDYING ENZYME CATALYSIS 274 IV. CONCLUDING REMARKS 30 1 REFERENCES 30
2 CATALYSIS AND SPECIFICITY IN ENZYMES : A STUDY OF TRIOSEPHOSPHATE
ISOMERASE AND COMPARISON WITH METHYL GLYOXAL SYNTHAS E QIANG CUI AND
MARTIN KARPLUS I. INTRODUCTION 31 5 II. COMPUTATIONAL METHODS 32 0 III.
PREPARATION OF THE ACTIVE SITE : THE TIM LID TRANSITION 324 IV.
ANALYSIS OF MECHANISMS OF THE TIM CATALYZED REACTIONS: THE EFFECT ON THE
ACTIVATION BARRIER 32 7 V. DYNAMIC EFFECTS IN THE TIM REACTION 344 VI.
CATALYTIC SPECIFICITY: COMPARISON OF TIM AND MGS 35 8 VII. CONCLUSIONS
366 REFERENCES 36 8 ALL-ATOM SIMULATIONS OF PROTEIN FOLDING AND UNFOLDIN
G RYAN DAY AND VALERIE DAGGET T I. BACKGROUND 37 3 II. OVERVIEW OF
RESULTS 37 7 III. CONCLUSIONS/SUMMARY 39 5 REFERENCES 39 9 AUTHOR INDEX
40 5 SUBJECT INDEX 429
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| id | DE-604.BV017686283 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T19:20:45Z |
| institution | BVB |
| isbn | 0120342669 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010633882 |
| oclc_num | 53826207 |
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| physical | X, 449 S., [9] Bl. Ill., graph. Darst. |
| publishDate | 2003 |
| publishDateSearch | 2003 |
| publishDateSort | 2003 |
| publisher | Elsevier, Acad. Press |
| record_format | marc |
| series | Advances in protein chemistry |
| series2 | Advances in protein chemistry |
| spelling | Protein simulations ed. by Valerie Daggett Amsterdam [u.a.] Elsevier, Acad. Press 2003 X, 449 S., [9] Bl. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Advances in protein chemistry 66 Eiwitten gtt Geneesmiddelen gtt Proteínas larpcal Protéines - Recherche Protéines - Structure - Simulation par ordinateur Simulatie gtt Structuur-activiteit-relatie gtt Computer Simulation Models, Molecular Proteins Research Proteins Structure Computer simulation Proteins chemistry Proteins metabolism Daggett, Valerie Sonstige oth Advances in protein chemistry 66 (DE-604)BV002527411 66 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010633882&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Protein simulations Advances in protein chemistry Eiwitten gtt Geneesmiddelen gtt Proteínas larpcal Protéines - Recherche Protéines - Structure - Simulation par ordinateur Simulatie gtt Structuur-activiteit-relatie gtt Computer Simulation Models, Molecular Proteins Research Proteins Structure Computer simulation Proteins chemistry Proteins metabolism |
| title | Protein simulations |
| title_auth | Protein simulations |
| title_exact_search | Protein simulations |
| title_full | Protein simulations ed. by Valerie Daggett |
| title_fullStr | Protein simulations ed. by Valerie Daggett |
| title_full_unstemmed | Protein simulations ed. by Valerie Daggett |
| title_short | Protein simulations |
| title_sort | protein simulations |
| topic | Eiwitten gtt Geneesmiddelen gtt Proteínas larpcal Protéines - Recherche Protéines - Structure - Simulation par ordinateur Simulatie gtt Structuur-activiteit-relatie gtt Computer Simulation Models, Molecular Proteins Research Proteins Structure Computer simulation Proteins chemistry Proteins metabolism |
| topic_facet | Eiwitten Geneesmiddelen Proteínas Protéines - Recherche Protéines - Structure - Simulation par ordinateur Simulatie Structuur-activiteit-relatie Computer Simulation Models, Molecular Proteins Research Proteins Structure Computer simulation Proteins chemistry Proteins metabolism |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=010633882&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV002527411 |
| work_keys_str_mv | AT daggettvalerie proteinsimulations |