Atomistic approaches in modern biology : from quantum chemistry to molecular simulations / volume editor, Markus Reiher ; with contributions by L. Bertini [and others]
This volume of Topics in Current Chemistry presents an overview of atomistic theoreticalmethodsapplied tomolecular biologicalsystems. Itthus repesents abottom-upview of chemistryonbiologyfroma theoreticalperspective. The chaptersarearrangedsuchthatimportantissuesareconsidered startingfrom a quantum...
Saved in:
| Online Access: |
Full Text (via Springer) |
|---|---|
| Other Authors: | |
| Format: | eBook |
| Language: | English |
| Published: |
Berlin :
Springer,
2007.
|
| Series: | Topics in current chemistry (Online) ;
268. |
| Subjects: |
MARC
| LEADER | 00000cam a22000004a 4500 | ||
|---|---|---|---|
| 001 | b8561267 | ||
| 006 | m o d | ||
| 007 | cr ||||||||||| | ||
| 008 | 070223s2007 gw a ob 001 0 eng c | ||
| 005 | 20240418142223.5 | ||
| 019 | |a 174143005 |a 179822664 |a 184984713 |a 243563339 |a 320971716 |a 613450042 |a 647634421 |a 756426194 |a 880116161 | ||
| 020 | |a 9783540380825 |q (Print) | ||
| 020 | |a 3540380825 |q (Print) | ||
| 020 | |a 9783540380856 |q (Electronic) | ||
| 020 | |a 354038085X |q (Electronic) | ||
| 035 | |a (OCoLC)spr84896761 | ||
| 035 | |a (OCoLC)84896761 |z (OCoLC)174143005 |z (OCoLC)179822664 |z (OCoLC)184984713 |z (OCoLC)243563339 |z (OCoLC)320971716 |z (OCoLC)613450042 |z (OCoLC)647634421 |z (OCoLC)756426194 |z (OCoLC)880116161 | ||
| 037 | |a spr10.1007/978-3-540-38085-6 | ||
| 040 | |a NOC |b eng |e pn |c NOC |d BAKER |d YDXCP |d AU@ |d BTCTA |d LVB |d N$T |d CEF |d SFB |d CNTRU |d MNU |d E7B |d OCLCQ |d IDEBK |d GW5XE |d TEX |d OCLCO |d OCLCQ |d A7U |d OCLCQ |d OCLCA |d OCLCF |d BEDGE |d OCLCO |d OCLCQ |d OCLCO |d SLY |d OCLCO |d OCLCQ |d OCLCO |d EBLCP |d OCLCQ |d TXI |d OCLCQ |d LVT | ||
| 042 | |a pcc | ||
| 049 | |a GWRE | ||
| 050 | 4 | |a QD1 |b .F58eb v. 268 | |
| 245 | 0 | 0 | |a Atomistic approaches in modern biology : |b from quantum chemistry to molecular simulations / |c volume editor, Markus Reiher ; with contributions by L. Bertini [and others] |
| 260 | |a Berlin : |b Springer, |c 2007. | ||
| 300 | |a 1 online resource (x, 361 pages) : |b illustrations (some color) | ||
| 336 | |a text |b txt |2 rdacontent. | ||
| 337 | |a computer |b c |2 rdamedia. | ||
| 338 | |a online resource |b cr |2 rdacarrier. | ||
| 490 | 1 | |a Topics in current chemistry ; |v 268. | |
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | |a Cover -- Contents -- Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models -- The Hydrogenase Example -- Theoretical Bioinorganic Spectroscopy -- First-Principles Approach to Vibrational Spectroscopy of Biomolecules -- Car-Parrinello Molecular Dynamics Simulations and Biological Systems -- QM/MM Methods for Biological Systems -- Transition Path Sampling Simulations of Biological Systems -- PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level -- Author Index Volumes 251-271 -- Subject Index -- Last Page. | |
| 520 | |a This volume of Topics in Current Chemistry presents an overview of atomistic theoreticalmethodsapplied tomolecular biologicalsystems. Itthus repesents abottom-upview of chemistryonbiologyfroma theoreticalperspective. The chaptersarearrangedsuchthatimportantissuesareconsidered startingfrom a quantum mechanical perspective and proceeding to a molecular mechanics andmoleculardynamicsdescriptionofthemotionoftheelementaryparticles involved(i.e., ofelectronsandatomicnucleiandthenofatomsandmolecules), which are responsible for the properties and function of biomolecules. Depending on the length and time scales relevant for a given phenomenon to be investigated, tailored theoretical methods are required to account for these. If one is interested in large scale motions of molecules, a molecul- mechnanics-based descriptionwillbeappropriate. If, however, chemicalre- tions at local active sites within extended supramolecular ensembles such as metalloproteins shall be described, a quantum chemical descriptions of el- trons and atomic nuclei is most appropriate as such a type of modelling does automatically adjust to any given chemical situation. Whiletheemphasisineachchapterisontheapplicabilityandusefulnessof the various theoretical approaches for a given biological system, the authors made an effort to also provide brief introductions to the foundations of these approaches. It is hoped that each introduction helps to understand the origin of the particular method under consideration. For instance, the?rst chapter providesabriefintroductiontodensityfunctionaltheoryandtime-dependent density functionaltheory in the appendix. This volume is organized in a bottom-up spirit and startswith a review by De Gioia et al. on howchemical reactions at the active site of the hydrogenase metalloenzyme can be analyzed with quantum chemical methods, i.e., with those based onthe fundamental laws ofquantum mechanics. | ||
| 588 | 0 | |a Print version record. | |
| 650 | 0 | |a Quantum chemistry |x Methodology. | |
| 650 | 0 | |a Molecular biology |x Methodology. | |
| 650 | 7 | |a Molecular biology |x Methodology. |2 fast |0 (OCoLC)fst01024745. | |
| 650 | 7 | |a Quantum chemistry |x Methodology. |2 fast |0 (OCoLC)fst01085092. | |
| 700 | 1 | |a Reiher, Markus. | |
| 776 | 0 | 8 | |i Print version: |t Atomistic approaches in modern biology. |d Berlin ; New York : Springer, ©2007 |z 9783540380825 |z 3540380825 |w (OCoLC)78203293. |
| 830 | 0 | |a Topics in current chemistry (Online) ; |v 268. | |
| 856 | 4 | 0 | |u https://colorado.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-540-38085-6 |z Full Text (via Springer) |
| 907 | |a .b85612674 |b 07-02-19 |c 03-28-16 | ||
| 998 | |a web |b 05-01-17 |c f |d b |e - |f eng |g gw |h 0 |i 1 | ||
| 907 | |a .b85612674 |b 05-09-17 |c 03-28-16 | ||
| 915 | |a 4 | ||
| 956 | |a Springer e-books | ||
| 956 | |b Springer Nature - Springer Chemistry and Materials Science eBooks 2007 English International | ||
| 956 | |a Springer Chemistry and Materials Science eBooks 2007 English+International | ||
| 999 | f | f | |i 8ec75315-9cf3-59dd-957c-2f171ecaf97e |s 4fb8a8ec-2ac1-5c30-acad-c6ee4c2c9426 |
| 952 | f | f | |p Can circulate |a University of Colorado Boulder |b Online |c Online |d Online |e QD1 .F58eb v. 268 |h Library of Congress classification |i Ebooks, Prospector |n 1 |