rsc publishing jan 2012 (3 Ergebnisse)

Buch. Zustand: Neu. Neuware - Drug Design Strategies: Computational Techniques and Applications documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.

Buch. Zustand: Neu. Neuware - Insects are more similar in structure and physiology to mammals than plants or fungi. Consequently, insecticides are often of greater toxicity to mammals than herbicides. This is particularly the case with neurotoxins. However, some insecticides are targeted at structures or hormonal systems specific to insects (insect growth regulators/chitin synthesis inhibitors) so are less harmful but can still be mildly haematotoxic. There are, therefore, issues specific to insecticides, which do not occur with other pesticides - hence the need for a book specifically on insecticide toxicology in mammals. The book starts with general issues relating to the mammalian toxicity of insecticides, including target/non-target specificity, nomenclature and metabolism of insecticides. It then goes on to discuss specific types of insecticides including: organochlorines; anticholinesterases; pyrethrum and synthetic pyrethroids; nicotine and the neonicotinoids; insect growth regulators/ecdysone agonists/chitin synthesis inhibitors; insecticides of natural origin; biological insecticides; and insecticides used in veterinary medicine.

Buch. Zustand: Neu. Neuware - This volume discusses fundamental experimental and theoretical aspects of the physical chemistry of room-temperature ionic liquids. Room-temperature ionic liquids (RTILs) are currently the focus of an intense research effort because of their remarkable potential for applications coupled to favourable environmental properties. On a more fundamental level, RTILs constitute an important class of highly correlated Coulomb fluids whose molecular constituents are complex ions with tunable shape and size. The hybrid organic- ionic nature of RTILs and the resulting interplay between different intermolecular forces give rise to a complex phenomenology whose decoding requires the close integration of experimental, theoretical and computational methods. In this volume the topics covered include: ò Thermodynamics and phase behaviour of ionic fluids ò Microscopic and mesoscopic structure: experiments and simulations ò Transport and relaxation in ionic liquids ò Chemical reactivity and interfacial behaviour.