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Computational Biochemistry and Biophysics
Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret b
Guide to Biomolecular Simulations
Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of kno...
Computational Studies
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Molecular Theory of Solvation
Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.
Antitargets
This practice-oriented handbook surveys current knowledge on the prediction and prevention of adverse drug reactions related to off-target activity of small molecule drugs. It is unique in collating the current approaches into a single source, and includes several highly instructive case studies that may be used as guidelines on how to improve drug development projects. With its large section on ADME-related effects, this is key knowledge for every drug developer.
Correlations and Connectivity
Proceedings of the NATO Advanced Study Institute on Propagation of Correlations in Constrained Systems, Cargèse, Corsica, France, July 2-14, 1990
Quantum Chemistry
Molecules, small structures composed of atoms, are essential substances for lives. However, we didn't have the clear answer to the following questions until the 1920s: why molecules can exist in stable as rigid networks between atoms, and why molecules can change into different types of molecules. The most important event for solving the puzzles is the discovery of the quantum mechanics. Quantum mechanics is the theory for small particles such as electrons and nuclei, and was applied to hydrogen molecule by Heitler and London at 1927. The pioneering work led to the clear explanation of the chemical bonding between the hydrogen atoms. This is the beginning of the quantum chemistry. Since then, quantum chemistry has been an important theory for the understanding of molecular properties such as stability, reactivity, and applicability for devices. This book is devoted for the theoretical foundations and innovative applications in quantum chemistry.
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