Atomistic Approaches in Modern Biology : From Quantum Chemistry to Molecular Simulations
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...
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| Autor principal: | |
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| Formato: | Livre numérique |
| Idioma: | Anglais |
| Publicado em: |
Berlin, Heidelberg :
Springer Berlin Heidelberg
[20..].
Cham : Springer Nature |
| Edição: | 1st ed. 2007. |
| Colecção: | Topics in Current Chemistry
268 |
| Assuntos: | |
| Acesso em linha: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Nota: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Variante du titre: | With contributions by numerous experts |
| Edition sous un autre format: | • Atomistic approaches in modern biology, from quantum chemistry to molecular simulations, volume editor : Markus Reiher, Berlin, Springer, 2007, 1 vol. (X-361 p.), Topics in current chemistry, 978-3-540-38082-5 |
| Resumo: | 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 |
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| Descrição do item: | Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| ISBN: | 9783540380856 |
| ISSN: | 1436-5049 |
| Acesso: | Accès en ligne pour les établissements français bénéficiaires des licences nationales Accès soumis à abonnement pour tout autre établissement Conditions particulières de réutilisation pour les bénéficiaires des licences nationales. https://www.licencesnationales.fr/springer-nature-ebooks-contrat-licence-ln-2017 |