Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Chemistry --- Mathematics. --- Data processing. --- Computer simulation.

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists. The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structu

Molecular biology --- Computer architecture. Operating systems --- Molecular biochemistry --- Molecular biophysics --- Biochemistry --- Biophysics --- Biomolecules --- Systems biology --- Mathematics. --- Computer simulation.

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists. The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structu

Molecular biology --- Computer architecture. Operating systems --- Mathematics. --- Computer simulation.

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials – biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed.

Chemistry. --- Chemistry, Physical and theoretical. --- Bioinformatics. --- Computational biology. --- Mathematical physics. --- Nanotechnology. --- Theoretical and Computational Chemistry. --- Computational Biology/Bioinformatics. --- Mathematical Applications in the Physical Sciences. --- Computer Appl. in Life Sciences. --- Molecular technology --- Nanoscale technology --- Physical mathematics --- Physics --- Bio-informatics --- Biological informatics --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Mathematics --- Biology --- Data processing. --- High technology --- Information science --- Computational biology --- Systems biology --- Physical sciences --- Data processing --- Chemistry

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book offers a comprehensive account of energetic materials, including their synthesis, computational modeling, applications, associated degradation mechanisms, environmental consequences and fate and transport. This multi-author contributed volume describes how armed forces around the world are moving their attention from legacy explosive compounds, which are heat and shock sensitive (thus posing greater challenges in terms of handling and storage), to the insensitive munitions compounds/formulations such as insensitive munitions explosive (IMX) and the Picatinny Arsenal Explosive (PAX) series of compounds. The description of energetic materials focuses on explosives, pyrotechnic compositions, and propellants. The contributors go on to explain how modern generation energetic compounds must be insensitive to shock and heat but at the same time yield more energy upon explosion. Nanoinspired and/or co-crystallized energetic materials offer another route to generate next-generation energetic materials, and this authoritative book bridges a large gap in the literature by providing a comprehensive analysis of these compounds. Additionally, it includes a valuable overview of energetic materials, a detailed discussion of recent advances on future energetic compounds, nanotechnology in energetic materials, environmental contamination and toxicity, assessment of munitions lethality, the application quantitative structure–activity relationship (QSAR) in design of energetics and the fate and transport of munition compounds in the environment.

Chemistry. --- Chemistry, Physical and theoretical. --- System safety. --- Environmental monitoring. --- Materials science. --- Theoretical and Computational Chemistry. --- Characterization and Evaluation of Materials. --- Security Science and Technology. --- Monitoring/Environmental Analysis. --- Material science --- Biomonitoring (Ecology) --- Ecological monitoring --- Environmental quality --- Monitoring, Environmental --- Safety, System --- Safety of systems --- Systems safety --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Measurement --- Monitoring --- Explosives. --- Chemical processes. --- Explosive chemicals --- Chemistry, Technical --- Blasting --- Processes, Chemical --- Chemical engineering --- Chemical reactions --- Manufacturing processes --- Surfaces (Physics). --- Physics --- Surface chemistry --- Surfaces (Technology) --- Physical sciences --- Applied ecology --- Environmental engineering --- Pollution --- Accidents --- Industrial safety --- Systems engineering --- Chemistry --- Prevention