| |
|
|
|
|
|
|
|
|
1. |
Record Nr. |
UNINA9910437820603321 |
|
|
Titolo |
Applications of Density Functional Theory to Biological and Bioinorganic Chemistry / / edited by Mihai V. Putz, D Michael P Mingos |
|
|
|
|
|
|
|
Pubbl/distr/stampa |
|
|
Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 |
|
|
|
|
|
|
|
|
|
ISBN |
|
|
|
|
|
|
Edizione |
[1st ed. 2013.] |
|
|
|
|
|
Descrizione fisica |
|
1 online resource (XII, 236 p. 107 illus., 41 illus. in color.) |
|
|
|
|
|
|
Collana |
|
Structure and Bonding, , 0081-5993 ; ; 150 |
|
|
|
|
|
|
Disciplina |
|
|
|
|
|
|
Soggetti |
|
Chemistry, Inorganic |
Inorganic Chemistry |
|
|
|
|
|
|
|
|
Lingua di pubblicazione |
|
|
|
|
|
|
Formato |
Materiale a stampa |
|
|
|
|
|
Livello bibliografico |
Monografia |
|
|
|
|
|
Note generali |
|
Includes bibliographical references and index. |
|
|
|
|
|
|
Nota di contenuto |
|
Recent progress in density functional methodology for biomolecular modeling / Dennis R. Salahub, Aurélien de la Lande, Annick Goursot, Rui Zhang, and Yue Zhang -- Density functional theory and molecular interactions: dispersion interactions / Eugene S. Kryachko -- Redox activation of small molecules at biological metal centers / Radu Silaghi-Dumitrescu -- The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry / Mauro Causà, Maddalena D'Amore, Carmine Garzillo, Franceso Gentile, and Andreas Savin -- Biological activity and toxicity: a conceptual DFT approach / Arindam Chakraborty, Sudip Pan, and Pratim K. Chattaraj -- DFT chemical reactivity driven by biological activity: applications for the toxicological fate of chlorinated PAHs / Mihai V. Putz, Ana-Maria Putz. |
|
|
|
|
|
|
|
|
Sommario/riassunto |
|
Dennis R. Salahub et al. Recent Progress in Density Functional Methodology for Biomolecular Modeling Eugene Serge Kryachko Density Functional Theory and Molecular Interactions: Dispersion Interactions Radu Silaghi-Dumitrescu Redox Activation of Small Molecules at Biological Metal Centers Mauro Causà et al. The Bond Analysis Techniques (ELF and Maximum Probability Domains) to a Family of Models Relevant to Bio-Inorganic Chemistry Arindam Chakraborty et al. Biological Activity and Toxicity: A Conceptual DFT Approach Mihai V. Putz and Ana-Maria Putz DFT Chemical |
|
|
|
|
|
|
|
|
|
|
Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs. |
|
|
|
|
|
| |