Large-Scale Quantum-Mechanical Enzymology:
Saved in:
| Main Author: | |
|---|---|
| Format: | Thesis Electronic eBook |
| Language: | English |
| Published: |
Cham [u.a.]
Springer International Publishing
2015
|
| Series: | Springer Theses, Recognizing Outstanding Ph.D. Research
|
| Subjects: | |
| Online Access: | TUM01 UBT01 Volltext Inhaltsverzeichnis Abstract |
| Physical Description: | 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 |
Staff View
MARC
| LEADER | 00000nmm a2200000zc 4500 | ||
|---|---|---|---|
| 001 | BV042669505 | ||
| 003 | DE-604 | ||
| 005 | 20150707 | ||
| 006 | a m||| 00||| | ||
| 007 | cr|uuu---uuuuu | ||
| 008 | 150703s2015 |||| o||u| ||||||eng d | ||
| 020 | |a 9783319193519 |c Online |9 978-3-319-19351-9 | ||
| 024 | 7 | |a 10.1007/978-3-319-19351-9 |2 doi | |
| 035 | |a (OCoLC)912971797 | ||
| 035 | |a (DE-599)BVBBV042669505 | ||
| 040 | |a DE-604 |b ger |e aacr | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-91 |a DE-703 | ||
| 082 | 0 | |a 571.4 |2 23 | |
| 084 | |a PHY 000 |2 stub | ||
| 100 | 1 | |a Lever, Greg |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Large-Scale Quantum-Mechanical Enzymology |c Greg Lever |
| 264 | 1 | |a Cham [u.a.] |b Springer International Publishing |c 2015 | |
| 300 | |a 1 Online-Ressource (XVII, 148 p. 30 illus., 12 illus. in color) | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b c |2 rdamedia | ||
| 338 | |b cr |2 rdacarrier | ||
| 490 | 0 | |a Springer Theses, Recognizing Outstanding Ph.D. Research |x 2190-5053 | |
| 502 | |a Zugl.: Cambridge, Univ., Diss. | ||
| 650 | 4 | |a Physics | |
| 650 | 4 | |a Chemistry, Physical organic | |
| 650 | 4 | |a Bioinformatics | |
| 650 | 4 | |a Biochemistry | |
| 650 | 4 | |a Enzymes | |
| 650 | 4 | |a Biophysics and Biological Physics | |
| 650 | 4 | |a Physical Chemistry | |
| 650 | 4 | |a Computational Biology/Bioinformatics | |
| 650 | 4 | |a Protein Science | |
| 650 | 4 | |a Enzymology | |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 776 | 0 | 8 | |i Erscheint auch als |n Druckausgabe |z 978-3-319-19350-2 |
| 856 | 4 | 0 | |u https://doi.org/10.1007/978-3-319-19351-9 |x Verlag |3 Volltext |
| 856 | 4 | 2 | |m Springer Fremddatenuebernahme |q application/pdf |u 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 |3 Inhaltsverzeichnis |
| 856 | 4 | 2 | |m Springer Fremddatenuebernahme |q application/pdf |u 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 |3 Abstract |
| 912 | |a ZDB-2-PHA | ||
| 940 | 1 | |q ZDB-2-PHA_2015 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-028101588 | ||
| 966 | e | |u https://doi.org/10.1007/978-3-319-19351-9 |l TUM01 |p ZDB-2-PHA |x Verlag |3 Volltext | |
| 966 | e | |u https://doi.org/10.1007/978-3-319-19351-9 |l UBT01 |p ZDB-2-PHA |x Verlag |3 Volltext | |
Record in the Search Index
| _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.
|
| any_adam_object | 1 |
| author | Lever, Greg |
| author_facet | Lever, Greg |
| author_role | aut |
| author_sort | Lever, Greg |
| author_variant | g l gl |
| building | Verbundindex |
| bvnumber | BV042669505 |
| classification_tum | PHY 000 |
| collection | ZDB-2-PHA |
| ctrlnum | (OCoLC)912971797 (DE-599)BVBBV042669505 |
| dewey-full | 571.4 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 571 - Physiology & related subjects |
| dewey-raw | 571.4 |
| dewey-search | 571.4 |
| dewey-sort | 3571.4 |
| dewey-tens | 570 - Biology |
| discipline | Physik Biologie |
| doi_str_mv | 10.1007/978-3-319-19351-9 |
| format | Thesis Electronic eBook |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>02367nmm a2200553zc 4500</leader><controlfield tag="001">BV042669505</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20150707 </controlfield><controlfield tag="006">a m||| 00||| </controlfield><controlfield tag="007">cr|uuu---uuuuu</controlfield><controlfield tag="008">150703s2015 |||| o||u| ||||||eng d</controlfield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9783319193519</subfield><subfield code="c">Online</subfield><subfield code="9">978-3-319-19351-9</subfield></datafield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/978-3-319-19351-9</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)912971797</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV042669505</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">aacr</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-91</subfield><subfield code="a">DE-703</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">571.4</subfield><subfield code="2">23</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">PHY 000</subfield><subfield code="2">stub</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Lever, Greg</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Large-Scale Quantum-Mechanical Enzymology</subfield><subfield code="c">Greg Lever</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Cham [u.a.]</subfield><subfield code="b">Springer International Publishing</subfield><subfield code="c">2015</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">1 Online-Ressource (XVII, 148 p. 30 illus., 12 illus. in color)</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="490" ind1="0" ind2=" "><subfield code="a">Springer Theses, Recognizing Outstanding Ph.D. Research</subfield><subfield code="x">2190-5053</subfield></datafield><datafield tag="502" ind1=" " ind2=" "><subfield code="a">Zugl.: Cambridge, Univ., Diss.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Physics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Chemistry, Physical organic</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Bioinformatics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Biochemistry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Enzymes</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Biophysics and Biological Physics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Physical Chemistry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Computational Biology/Bioinformatics</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Protein Science</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Enzymology</subfield></datafield><datafield tag="655" ind1=" " ind2="7"><subfield code="0">(DE-588)4113937-9</subfield><subfield code="a">Hochschulschrift</subfield><subfield code="2">gnd-content</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Druckausgabe</subfield><subfield code="z">978-3-319-19350-2</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.1007/978-3-319-19351-9</subfield><subfield code="x">Verlag</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">Springer Fremddatenuebernahme</subfield><subfield code="q">application/pdf</subfield><subfield code="u">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</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">Springer Fremddatenuebernahme</subfield><subfield code="q">application/pdf</subfield><subfield code="u">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</subfield><subfield code="3">Abstract</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ZDB-2-PHA</subfield></datafield><datafield tag="940" ind1="1" ind2=" "><subfield code="q">ZDB-2-PHA_2015</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-028101588</subfield></datafield><datafield tag="966" ind1="e" ind2=" "><subfield code="u">https://doi.org/10.1007/978-3-319-19351-9</subfield><subfield code="l">TUM01</subfield><subfield code="p">ZDB-2-PHA</subfield><subfield code="x">Verlag</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="966" ind1="e" ind2=" "><subfield code="u">https://doi.org/10.1007/978-3-319-19351-9</subfield><subfield code="l">UBT01</subfield><subfield code="p">ZDB-2-PHA</subfield><subfield code="x">Verlag</subfield><subfield code="3">Volltext</subfield></datafield></record></collection> |
| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV042669505 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:07:05Z |
| institution | BVB |
| isbn | 9783319193519 |
| issn | 2190-5053 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028101588 |
| oclc_num | 912971797 |
| open_access_boolean | |
| owner | DE-91 DE-BY-TUM DE-703 |
| owner_facet | DE-91 DE-BY-TUM DE-703 |
| physical | 1 Online-Ressource (XVII, 148 p. 30 illus., 12 illus. in color) |
| psigel | ZDB-2-PHA ZDB-2-PHA_2015 |
| publishDate | 2015 |
| publishDateSearch | 2015 |
| publishDateSort | 2015 |
| publisher | Springer International Publishing |
| record_format | marc |
| series2 | Springer Theses, Recognizing Outstanding Ph.D. Research |
| 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 |
| url | https://doi.org/10.1007/978-3-319-19351-9 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 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 |
| work_keys_str_mv | AT levergreg largescalequantummechanicalenzymology |