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Application of Computational Techniques in Pharmacy and Medicine
The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
Practical Aspects of Computational Chemistry II
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on ...
PHYSICAL METHODS, INSTRUMENTS AND MEASUREMENTS – Volume II
Physical Methods, Instruments and Measurements theme is a component of the Encyclopedia of Physical Sciences, Engineering and Technology Resources which is part of the global Encyclopedia of Life Support Systems (EOLSS), an integrated compendium of twenty Encyclopedias. The Theme provides a complete survey of the present status of our knowledge of modern physical instruments and measurements. It is organized in the following main topics: Measurements and Measurement Standards; Sources of Particles and Radiation, Detectors and Sensors; Imaging and Characterizing – Trace Element Analysis; Technology of Physical Experiments; Applications of Measurements and Instrumentation which are then expanded into multiple subtopics, each as a chapter. These four volumes are aimed at the following five major target audiences: University and College Students, Educators, Professional Practitioners, Research Personnel and Policy Analysts, Managers, and Decision Makers and NGOs.
Recent Advances in QSAR Studies
This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.
Virtual Drug Design
In the current drug research environment in academia and industry, cheminformatics and virtual screening methods are well established and integrated tools. Computational tools are used to predict a compound’s 3D structure, the 3D structure and function of a pharmacological target, ligand-target interactions, binding energies, and other factors essential for a successful drug. This includes molecular properties such as solubility, logP value, susceptibility to metabolism, cell permeation, blood brain barrier permeation, interaction with drug transporters and potential off-target effects. Given that approximately 40 million unique compounds are readily available for purchase, such computational modeling and filtering tools are essential to support the drug discovery and development process. The aim of all these calculations is to focus experimental efforts on the most promising candidates and exclude problematic compounds early in the project. In this Research Topic on virtual activity predictions, we cover several aspects of this research area such as historical perspectives, data sources, ligand treatment, virtual screening methods, hit list handling and filtering.
Critical Levels in the Development of Natural Systems
This book deals with general quantitative regularities of the alteration of evolutionary and reconstruction (critical) periods of development. An equation and a model of development are introduced which generalize a wide range of commonly accepted models, allowing the analysis of the characteristics of processes occurring on different structural levels of natural system organization. On the basis of this model, a hierarchy of critical constants has been established, applicable to, for example, geological history, cyclicity in the individual development of animals, structures of population and ecological systems, as well as to the perception of acoustical signals by man.
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