Large-Scale Quantum-Mechanical Enzymology:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cham [u.a.]
Springer International Publishing
2015
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| Schriftenreihe: | Springer Theses, Recognizing Outstanding Ph.D. Research
|
| Schlagworte: | |
| Online-Zugang: | TUM01 UBT01 Volltext Inhaltsverzeichnis Abstract |
| Beschreibung: | 1 Online-Ressource (XVII, 148 p. 30 illus., 12 illus. in color) |
| ISBN: | 9783319193519 |
| ISSN: | 2190-5053 |
| DOI: | 10.1007/978-3-319-19351-9 |
Internformat
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Datensatz im Suchindex
| _version_ | 1804174859028135936 |
|---|---|
| adam_text | LARGE-SCALE QUANTUM-MECHANICAL ENZYMOLOGY
/ LEVER, GREG
: 2015
TABLE OF CONTENTS / INHALTSVERZEICHNIS
INTRODUCTION
PROTEINS, ENZYMES AND BIOLOGICAL CATALYSIS
COMPUTATIONAL TECHNIQUES
VALIDATION STUDIES
EXPLAINING THE CLOSURE OF CHOMO-LUMO GAPS IN BIOMOLECULAR SYSTEMS
A DENSITY-FUNCTIONAL PERSPECTIVE ON THE CHORISMATE MUTASE ENZYME
CONCLUDING REMARKS
DIESES SCHRIFTSTUECK WURDE MASCHINELL ERZEUGT.
LARGE-SCALE QUANTUM-MECHANICAL ENZYMOLOGY
/ LEVER, GREG
: 2015
ABSTRACT / INHALTSTEXT
THIS WORKESTABLISHES LINEAR-SCALING DENSITY-FUNCTIONAL THEORY (DFT)
AS A POWERFUL TOOL FOR UNDERSTANDING ENZYME CATALYSIS,ONE THAT CAN
COMPLEMENT QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM)AND MOLECULAR
DYNAMICSSIMULATIONS. THE THESIS REVIEWS BENCHMARK STUDIES
DEMONSTRATING TECHNIQUES CAPABLE OF SIMULATING ENTIRE ENZYMES AT THE AB
INITIO QUANTUM-MECHANICAL LEVEL OF ACCURACY. DFT HAS TRANSFORMED THE
PHYSICAL SCIENCES BY ALLOWING RESEARCHERS TO PERFORM PARAMETER-FREE
QUANTUM-MECHANICAL CALCULATIONS TO PREDICT A BROAD RANGE OF PHYSICAL AND
CHEMICAL PROPERTIES OF MATERIALS. IN PRINCIPLE, SIMILAR METHODS COULD BE
APPLIED TO BIOLOGICAL PROBLEMS. HOWEVER, EVEN THE SIMPLEST BIOLOGICAL
SYSTEMS CONTAIN MANY THOUSANDS OF ATOMS AND ARE CHARACTERIZED BY
EXTREMELY COMPLEX CONFIGURATION SPACES ASSOCIATED WITH A VAST NUMBER OF
DEGREES OF FREEDOM. THE DEVELOPMENT OF LINEAR-SCALING DENSITY-FUNCTIONAL
CODES MAKES BIOLOGICAL MOLECULES ACCESSIBLE TO QUANTUM-MECHANICAL
CALCULATION, BUT HAS YET TO RESOLVE THE COMPLEXITY OF THE PHASE SPACE.
FURTHERMORE, THESE CALCULATIONS ON SYSTEMS CONTAINING UP TO 2,000 ATOMS
CAN CAPTURE CONTRIBUTIONS TO THE ENERGY THAT ARE NOT ACCOUNTED FOR IN
QM/MM METHODS (FOR WHICH THE NOBEL PRIZE IN CHEMISTRY WAS AWARDED IN
2013), AND THE RESULTS PRESENTED HERE REVEAL PROFOUND SHORTCOMINGS IN
SAID METHODS
DIESES SCHRIFTSTUECK WURDE MASCHINELL ERZEUGT.
|
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| discipline | Physik Biologie |
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| isbn | 9783319193519 |
| issn | 2190-5053 |
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| spelling | Lever, Greg Verfasser aut Large-Scale Quantum-Mechanical Enzymology Greg Lever Cham [u.a.] Springer International Publishing 2015 1 Online-Ressource (XVII, 148 p. 30 illus., 12 illus. in color) txt rdacontent c rdamedia cr rdacarrier Springer Theses, Recognizing Outstanding Ph.D. Research 2190-5053 Zugl.: Cambridge, Univ., Diss. Physics Chemistry, Physical organic Bioinformatics Biochemistry Enzymes Biophysics and Biological Physics Physical Chemistry Computational Biology/Bioinformatics Protein Science Enzymology (DE-588)4113937-9 Hochschulschrift gnd-content Erscheint auch als Druckausgabe 978-3-319-19350-2 https://doi.org/10.1007/978-3-319-19351-9 Verlag Volltext Springer Fremddatenuebernahme application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028101588&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Springer Fremddatenuebernahme application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=028101588&sequence=000003&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Abstract |
| spellingShingle | Lever, Greg Large-Scale Quantum-Mechanical Enzymology Physics Chemistry, Physical organic Bioinformatics Biochemistry Enzymes Biophysics and Biological Physics Physical Chemistry Computational Biology/Bioinformatics Protein Science Enzymology |
| subject_GND | (DE-588)4113937-9 |
| title | Large-Scale Quantum-Mechanical Enzymology |
| title_auth | Large-Scale Quantum-Mechanical Enzymology |
| title_exact_search | Large-Scale Quantum-Mechanical Enzymology |
| title_full | Large-Scale Quantum-Mechanical Enzymology Greg Lever |
| title_fullStr | Large-Scale Quantum-Mechanical Enzymology Greg Lever |
| title_full_unstemmed | Large-Scale Quantum-Mechanical Enzymology Greg Lever |
| title_short | Large-Scale Quantum-Mechanical Enzymology |
| title_sort | large scale quantum mechanical enzymology |
| topic | Physics Chemistry, Physical organic Bioinformatics Biochemistry Enzymes Biophysics and Biological Physics Physical Chemistry Computational Biology/Bioinformatics Protein Science Enzymology |
| topic_facet | Physics Chemistry, Physical organic Bioinformatics Biochemistry Enzymes Biophysics and Biological Physics Physical Chemistry Computational Biology/Bioinformatics Protein Science Enzymology Hochschulschrift |
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