Molecular Materials with Specific Interactions - Modeling and Design

ISBN-13: 9789048173532 / Angielski / Miękka / 2010 / 597 str.

W. Andrzej Sokalski

Opis

Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Spis treści

Preface 1. Theory of Intermolecular Forces: An Introductory Account, Robert Moszynski 2. Hohenberg-Kohn-Sham Density Functional Theory, Tomasz A. Wesolowski 3. Selected Microscopic and Mezoscopic Modelling Tools and Models – An Overview, Magdalena Gruziel, Piotr Kmiec, Joanna Trylska, and Bogdan Lesyng 4. Modeling Chemical Reactions with First-Principle Molecular Dynamics, Artur Michalak and Tom Ziegler 5. Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling, Adrian J. Mulholland and Ian M. Grant 6. Computational Determination of The Relative Free Energy of Binding – Application to Alanine Scanning Mutagenesis 305, Irina S. Moreira, Pedro A. Fernandes, and Maria J. Ramos 7. Substrate-Enzyme Interactions From Modeling and Isotope Effects, Renata A. Kwiecien, Andrzej Lewandowicz and Piotr Paneth 8. From Inhibitors of Lap to Inhibitors of Pal: Lessons from Molecular Modeling and Experimental Interface, Lukasz Berlicki, Jolanta Grembecka, Edyta Dyguda-Kazimierowicz, Pawel Kafarski, W. Andrzej Sokalski 9. Theoretical Studies of the Transition States Along The Reaction Coordinates of [Nife] Hydrogenase, Hiroshi Nakano, Pawel Szarek, Kentaro Doi, and Akitomo Tachibana 10. Bacteriorhodopsin Energy Landscape: Current Status, V. Renugopalakrishnan 11. Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors, SLawomir Filipek, Anna Modzelewska and Krystiana A. Krzysko 12. Molecular Dynamics Simulations of Hydrogen Adsorption in Finite and Infinite Bundles of Single Walled Carbon Nanotubes, Hansong Cheng, Alan C. Cooper, Guido P. Pez, Milen K. Kostov, M. Todd Knippenberg, Pamela Piotrowski, and Steven J. Stuart 13. The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Tansmission of Electronic Effects, Peter Politzer, Jane S. Murray, Pat Lane, and Monica C. Concha 14.Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces, Jian-Ge Zhou and Frank Hagelberg 15. Recent Advances in Fullerene Deposition on Semiconductor Surfaces, C.G. Zhou, L.C. Ning, J.P. Wu, S.J. Yao, Z.B. Pi, Y.S. Jiang, H. Cheng 16. A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes, Andrea Michalkova, Leonid Gorb and Jerzy Leszczynski

Blurb

"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics.

In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design.

This book is an excellent source of information for professionals involved in research in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It will benefit graduates, as well as undergraduate students exposed to the above research areas.