Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

ISBN-13: 9783642430992 / Angielski / Miękka / 2015 / 236 str.

Mihai V Putz;D Michael P Mingos

Opis

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.

Spis treści

From the Contents: Recent Progress in Density Functional Methodology for Biomolecular Modeling - Density Functional Theory and Molecular Interactions: Dispersion Interactions - Redox Activation of Small Molecules at Biological Metal Centers - The Bond Analysis Techniques (ELF and Maximum Probability Domains) to A Family of Models Relevant to Bio-Inorganic Chemistry - Biological Activity and Toxicity: A Conceptual DFT Approach  - DFT Chemical Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs

Blurb

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