Free energy calculations: theory and applications in chemistry and biology
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Berlin u.a.
Springer
2007
|
| Schriftenreihe: | Springer series in chemical physics
86 |
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | XVIII, 517 S. graph. Darst. 235 mm x 155 mm |
| ISBN: | 3540384472 9783540384472 |
Internformat
MARC
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| 245 | 1 | 0 | |a Free energy calculations |b theory and applications in chemistry and biology |c Ch. Chipot ... (eds.) |
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| 300 | |a XVIII, 517 S. |b graph. Darst. |c 235 mm x 155 mm | ||
| 336 | |b txt |2 rdacontent | ||
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| 490 | 1 | |a Springer series in chemical physics |v 86 | |
| 650 | 4 | |a Freie Energie - Aufsatzsammlung | |
| 650 | 4 | |a Linear free energy relationship |x Computer simulation | |
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Datensatz im Suchindex
| _version_ | 1805088610468233216 |
|---|---|
| adam_text |
Contents
1
Christophe Chipot, M. Scott Shell and Andrew Pohorille
1.1
1.1.1
1.1.2
1.1.3
1.1.4
Calculations
1.2
1.2.1
1.2.2
1.3
1.3.1
1.4
References
2
Christophe
2.1
2.2
2.3
2.4
2.5
2.5.1
2.5.2
2.6
2.7
2.8
2.8.1
2.8.2
2.8.3
X
2.8.4
2.8.5
2.8.6
2.9
2.9.1
2.9.2
2.9.3
2.10
2.10.1
2.10.2
2.11
References
3
M. Scott Shell, Athanassios Panagiotopoulos, and Andrew Pohorille
3.1
3.2
3.2.1
3.2.2
3.3
3.3.1
3.3.2
3.3.3
3.4
3.4.1
3.4.2
3.4.3
3.4.4
3.4.5
3.5
References
4
Dynamics
Eric Darve
4.1
4.2
4.3
4.3.1
4.4
4.4.1
4.5
4.5.1
4.5.2
4.5.3
Contents
4.5.4
4.6
4.6.1
4.6.2
4.6.3
4.6.4
4.6.5
4.7
4.8
4.8.1
4.8.2
4.9
4.10
4.10.1
4.10.2
4.10.3
4.11
A Proof of the Constraint Force Equation
В
and the Configurational Space Averaging
С
References
5
Gerhard Hummer
5.1
5.2
5.3
5.3.1
5.3.2
5.4
5.5
5.6
5.6.1
5.6.2
5.6.3
5.6.4
5.7
5.7.1
5.7.2
5.7.3
5.7.4
5.7.5
Work Averages
5.8
XII
5.9
5.9.1
5.10
5.11
References
6
Simulations: Error Analysis and Reduction Methods
Nandou Lu
6.1
6.1.1
6.1.2
6.1.3
6.1.4
6.2
6.2.1
6.2.2
6.3
6.3.1
6.3.2
6.4
6.4.1
6.4.2
6.5
6.6
6.6.1
6.6.2
6.6.3
6.7
6.7.1
6.7.2
6.7.3
6.8
References
7
Christoph Dellago. 249
7.1
7.2
7.3
7.3.1
7.3.2
7.3.3
7.3.4
7.4
Contents
7.5
7.6
7.7
References
8
Dynamics and Monte Carlo Simulations
loan Andricioaei
8.1
8.2
8.3
8.4
Non-Boltzmann Sampling
8.4.1
and Related Methods
8.4.2
8.5
Parallel Tempering and Related Strategies
8.5.1
8.5.2
8.5.3
8.5.4
8.5.5
8.6
8.7
8.8
from Trajectory Space Methods
8.8.1
8.8.2
8.8.3
8.8.4
8.8.5
8.9
8.10
References
9
Solutions
Lawrence R. Pratt and Dilip Asthagiri
9.1
9.1.1
9.2
Theorem
9.2.1
9.2.2
I
■/—
XIV
9.2.3
9.3
9.3.1
9.3.2
9.3.3
9.3.4
9.4
I
9.4.1
■/—
9.4.2
9.5
References
10
M. Scott Shell and Athanassios
10.1
10.2
10.2.1
10.2.2
10.3
10.3.1
10.3.2
10.3.3
10.3.4
10.4
10.4.1
10.4.2
Matrix Methods
10.4.3
Algorithm
10.4.4
10.5
References
11
Thomas L. Beck
11.1
11.2
11.3
11.4
11.5
11.6
11.7
11.8
11.9
Contents
11.10
Energy Changes
11.11
11.11.1
11.11.2
11.11.3 Ab Initio
11.11.4
11.12
References
12
for Biological Macromolecules
Thomas
12.1
12.2
12.2.1
12.2.2
12.2.3
12.3
12.3.1
12.3.2
рКа
12.4
12.4.1
12.4.2
12.4.3
12.5
12.6
and Other Acronyms
12.6.1
Components: The PBFE Method
12.6.2
12.6.3
12.6.4
Paradigm
12.7
References
13
Christophe
13.1
13.2
13.2.1
13.2.2
XVI
13.2.3
Energy Components
13.2.4
13.3
13.4
13.5
13.5.1
13.5.2
13.6
13.7
13.7.1
13.7.2
13.7.3
13.8
13.8.1
Computing
13.8.2
13.9
References
14
Andrew Pohorille and
14.1
14.2
References
Index |
| adam_txt |
Contents
1
Christophe Chipot, M. Scott Shell and Andrew Pohorille
1.1
1.1.1
1.1.2
1.1.3
1.1.4
Calculations
1.2
1.2.1
1.2.2
1.3
1.3.1
1.4
References
2
Christophe
2.1
2.2
2.3
2.4
2.5
2.5.1
2.5.2
2.6
2.7
2.8
2.8.1
2.8.2
2.8.3
X
2.8.4
2.8.5
2.8.6
2.9
2.9.1
2.9.2
2.9.3
2.10
2.10.1
2.10.2
2.11
References
3
M. Scott Shell, Athanassios Panagiotopoulos, and Andrew Pohorille
3.1
3.2
3.2.1
3.2.2
3.3
3.3.1
3.3.2
3.3.3
3.4
3.4.1
3.4.2
3.4.3
3.4.4
3.4.5
3.5
References
4
Dynamics
Eric Darve
4.1
4.2
4.3
4.3.1
4.4
4.4.1
4.5
4.5.1
4.5.2
4.5.3
Contents
4.5.4
4.6
4.6.1
4.6.2
4.6.3
4.6.4
4.6.5
4.7
4.8
4.8.1
4.8.2
4.9
4.10
4.10.1
4.10.2
4.10.3
4.11
A Proof of the Constraint Force Equation
В
and the Configurational Space Averaging
С
References
5
Gerhard Hummer
5.1
5.2
5.3
5.3.1
5.3.2
5.4
5.5
5.6
5.6.1
5.6.2
5.6.3
5.6.4
5.7
5.7.1
5.7.2
5.7.3
5.7.4
5.7.5
Work Averages
5.8
XII
5.9
5.9.1
5.10
5.11
References
6
Simulations: Error Analysis and Reduction Methods
Nandou Lu
6.1
6.1.1
6.1.2
6.1.3
6.1.4
6.2
6.2.1
6.2.2
6.3
6.3.1
6.3.2
6.4
6.4.1
6.4.2
6.5
6.6
6.6.1
6.6.2
6.6.3
6.7
6.7.1
6.7.2
6.7.3
6.8
References
7
Christoph Dellago. 249
7.1
7.2
7.3
7.3.1
7.3.2
7.3.3
7.3.4
7.4
Contents
7.5
7.6
7.7
References
8
Dynamics and Monte Carlo Simulations
loan Andricioaei
8.1
8.2
8.3
8.4
Non-Boltzmann Sampling
8.4.1
and Related Methods
8.4.2
8.5
Parallel Tempering and Related Strategies
8.5.1
8.5.2
8.5.3
8.5.4
8.5.5
8.6
8.7
8.8
from Trajectory Space Methods
8.8.1
8.8.2
8.8.3
8.8.4
8.8.5
8.9
8.10
References
9
Solutions
Lawrence R. Pratt and Dilip Asthagiri
9.1
9.1.1
9.2
Theorem
9.2.1
9.2.2
I
■/—
XIV
9.2.3
9.3
9.3.1
9.3.2
9.3.3
9.3.4
9.4
I
9.4.1
■/—
9.4.2
9.5
References
10
M. Scott Shell and Athanassios
10.1
10.2
10.2.1
10.2.2
10.3
10.3.1
10.3.2
10.3.3
10.3.4
10.4
10.4.1
10.4.2
Matrix Methods
10.4.3
Algorithm
10.4.4
10.5
References
11
Thomas L. Beck
11.1
11.2
11.3
11.4
11.5
11.6
11.7
11.8
11.9
Contents
11.10
Energy Changes
11.11
11.11.1
11.11.2
11.11.3 Ab Initio
11.11.4
11.12
References
12
for Biological Macromolecules
Thomas
12.1
12.2
12.2.1
12.2.2
12.2.3
12.3
12.3.1
12.3.2
рКа
12.4
12.4.1
12.4.2
12.4.3
12.5
12.6
and Other Acronyms
12.6.1
Components: The PBFE Method
12.6.2
12.6.3
12.6.4
Paradigm
12.7
References
13
Christophe
13.1
13.2
13.2.1
13.2.2
XVI
13.2.3
Energy Components
13.2.4
13.3
13.4
13.5
13.5.1
13.5.2
13.6
13.7
13.7.1
13.7.2
13.7.3
13.8
13.8.1
Computing
13.8.2
13.9
References
14
Andrew Pohorille and
14.1
14.2
References
Index |
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| discipline_str_mv | Chemie / Pharmazie Physik Chemie |
| format | Book |
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| genre | (DE-588)4143413-4 Aufsatzsammlung gnd-content |
| genre_facet | Aufsatzsammlung |
| id | DE-604.BV022223459 |
| illustrated | Illustrated |
| index_date | 2024-07-02T16:30:02Z |
| indexdate | 2024-07-20T09:10:46Z |
| institution | BVB |
| isbn | 3540384472 9783540384472 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-015434630 |
| oclc_num | 255480142 |
| open_access_boolean | |
| owner | DE-384 DE-91G DE-BY-TUM DE-703 DE-19 DE-BY-UBM DE-83 DE-188 |
| owner_facet | DE-384 DE-91G DE-BY-TUM DE-703 DE-19 DE-BY-UBM DE-83 DE-188 |
| physical | XVIII, 517 S. graph. Darst. 235 mm x 155 mm |
| publishDate | 2007 |
| publishDateSearch | 2007 |
| publishDateSort | 2007 |
| publisher | Springer |
| record_format | marc |
| series | Springer series in chemical physics |
| series2 | Springer series in chemical physics |
| spelling | Free energy calculations theory and applications in chemistry and biology Ch. Chipot ... (eds.) Berlin u.a. Springer 2007 XVIII, 517 S. graph. Darst. 235 mm x 155 mm txt rdacontent n rdamedia nc rdacarrier Springer series in chemical physics 86 Freie Energie - Aufsatzsammlung Linear free energy relationship Computer simulation Freie Energie (DE-588)4155282-9 gnd rswk-swf Berechnung (DE-588)4120997-7 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Freie Energie (DE-588)4155282-9 s DE-604 Berechnung (DE-588)4120997-7 s Chipot, Christophe Sonstige oth Erscheint auch als Online-Ausgabe 978-3-540-38448-9 Springer series in chemical physics 86 (DE-604)BV000000670 86 text/html http://deposit.dnb.de/cgi-bin/dokserv?id=2839952&prov=M&dok_var=1&dok_ext=htm Inhaltstext Digitalisierung UB Augsburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015434630&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Free energy calculations theory and applications in chemistry and biology Springer series in chemical physics Freie Energie - Aufsatzsammlung Linear free energy relationship Computer simulation Freie Energie (DE-588)4155282-9 gnd Berechnung (DE-588)4120997-7 gnd |
| subject_GND | (DE-588)4155282-9 (DE-588)4120997-7 (DE-588)4143413-4 |
| title | Free energy calculations theory and applications in chemistry and biology |
| title_auth | Free energy calculations theory and applications in chemistry and biology |
| title_exact_search | Free energy calculations theory and applications in chemistry and biology |
| title_exact_search_txtP | Free energy calculations theory and applications in chemistry and biology |
| title_full | Free energy calculations theory and applications in chemistry and biology Ch. Chipot ... (eds.) |
| title_fullStr | Free energy calculations theory and applications in chemistry and biology Ch. Chipot ... (eds.) |
| title_full_unstemmed | Free energy calculations theory and applications in chemistry and biology Ch. Chipot ... (eds.) |
| title_short | Free energy calculations |
| title_sort | free energy calculations theory and applications in chemistry and biology |
| title_sub | theory and applications in chemistry and biology |
| topic | Freie Energie - Aufsatzsammlung Linear free energy relationship Computer simulation Freie Energie (DE-588)4155282-9 gnd Berechnung (DE-588)4120997-7 gnd |
| topic_facet | Freie Energie - Aufsatzsammlung Linear free energy relationship Computer simulation Freie Energie Berechnung Aufsatzsammlung |
| url | http://deposit.dnb.de/cgi-bin/dokserv?id=2839952&prov=M&dok_var=1&dok_ext=htm http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015434630&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000000670 |
| work_keys_str_mv | AT chipotchristophe freeenergycalculationstheoryandapplicationsinchemistryandbiology |