Molecular materials with specific interactions : modeling and design / edited by W. Andrzej Sokalski.

Format:

Book

Contributor:

Sokalski, W. Andrzej.

Series:

Challenges and advances in computational chemistry and physics ; 4.

Challenges and advances in computational chemistry and physics ; 4

Language:

English

Subjects (All):

Molecules--Models.

Nanostructured materials.

Local Subjects:

Molecules--Models.

Physical Description:

ix, 595 pages : illustrations ; 25 cm.

Place of Publication:

Dordrecht : Springer, [2007]

Summary:

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 macrobiomolecular systems is access to structural information which is frequently not directly accessible. Therefore the first chapters are devoted to the progress in structure prediction techniques. In the following chapters techniques bridging microscopic and mesoscopic 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.

Contents:

1 Theory of Intermolecular Forces: An Introductory Account / Robert Moszynski 1

2 Hohenberg-Kohn-Sham Density Functional Theory / Tomasz A. Wesolowski 153

3 Selected Microscopic and Mezoscopic Modelling Tools and Models - An Overview / Magdalena Gruziel, Piotr Kmiec, Joanna Trylska, Bogdan Lesyng 203

4 Modeling Chemical Reactions with First-Principle Molecular Dynamics / Artur Michalak, Tom Ziegler 225

5 Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling / Adrian J. Mulholland, Ian M. Grant 275

6 Computational Determination of The Relative Free Energy of Binding - Application to Alanine Scanning Mutagenesis / Irina S. Moreira, Pedro A. Fernandes, Maria J. Ramos 305

7 Substrate-Enzyme Interactions From Modeling and Isotope Effects / Renata A. Kwiecien, Andrzej Lewandowicz, Piotr Paneth 341

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 365

9 Theoretical Studies of the Transition States Along The Reaction Coordinates of [Nife] Hydrogenase / Hiroshi Nakano, Pawel Szarek, Kentaro Doi, Akitomo Tachibana 399

10 Bacteriorhodopsin Energy Landscape: Current Status / V. Renugopalakrishnan 433

11 Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors / SLawomir Filipek, Anna Modzelewska, Krystiana A. Krzysko 453

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, Steven J. Stuart 469

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, Monica C. Concha 487

14 Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces / Jian-Ge Zhou, Frank Hagelberg 505

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 533

16 A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes / Andrea Michalkova, Leonid Gorb, Jerzy Leszczynski 565.

Notes:

Includes bibliographical references and index.

ISBN:

9781402053719

1402053711

140205372X

9781402053726

OCLC:

74968041