Molecular Materials with Specific Interactions - Modeling and Design (eBook)

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