Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
An attempt is made in this book to give scientists a detailed working knowledge of the powerful mathematical tools available to aid in data interpretation, especially when con- fronted with large data sets incorporating many parameters.
The basics of computer algebra and the language of Mathematica are described in this textbook, leading towards an understanding of Mathematica that allows the reader to solve problems in physics, mathematics, and chemistry.
Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions.
This volume contains selected up-to-date professional papers prepared by specialists from various disciplines related to geosciences and water resources.
Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies.
This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making.
As in the previous volume on the topic, the authors close the gap between abstract mathematical approaches, such as applied methods of modern algebra and analysis, fundamental and computational mechanics, nonautonomous and stochastic dynamical systems, on the one hand and practical applications in nonlinear mechanics, optimization, decision making theory and control theory on the other.
This book introduces readers to the basic principles of bioinformatics and the practical application and utilization of computational tools, without assuming any prior background in programming or informatics.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology.
This brief offers an introduction to the fascinating new field of quantitative read-across structure-activity relationships (q-RASAR) as a cheminformatics modeling approach in the background of quantitative structure-activity relationships (QSAR) and read-across (RA) as data gap-filling methods.
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering.
This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design.
This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations.
This textbook is designed for students and researchers who are interested in materials and catalysts informatics with little to no prior experience in data science or programming languages.
This book covers the design and development of glucocorticoid receptor modulators (GRM) from cortisol to antibody-drug conjugate payloads over the last 70 years.
This book introduces readers to the basic principles of bioinformatics and the practical application and utilization of computational tools, without assuming any prior background in programming or informatics.
This book presents design guidelines and implementation approaches for enterprise safety management system as integrated within enterprise integrated systems.
Computational Studies of RNA and DNA includes, in an integrated way, modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus given to the MD field.
Fundamentals and Analytical Applications of Multi-Way Calibration presents researchers with a set of effective tools they can use to obtain the maximum information from instrumental data.
Machine learning and artificial intelligence have propelled research across various molecular science disciplines thanks to the rapid progress in computing hardware, algorithms, and data accumulation.
Although biotechnology emerged from the genetic engineering revolution of the '70s, the knowledge of the structure of genes revealed its molecular aspects.
High-Performance Computers (HPC) have initiated a revolutionary develop- ment in research and technology since many complex and challenging prob- lems in this area can only be solved by HPC and a network in modeling, algo- rithms and software.
IMPROVE stands for "e;Information Technology Support for Collaborative and Distributed Design Processes in Chemical Engineering"e; and is a large joint project of research institutions at RWTH Aachen University.
This work focuses on complementary crystallographic and spectroscopic areas of dynamic structural science, from papers presented at the 46th NATO sponsored course in Erice, Sicily 2013.
The second edition of Advances in Bioinformatics presents the latest developments in bioinformatics in gene discovery, genome analysis, genomics, transcriptomics, proteomics, metabolomics, metabolic flux analysis, drug discovery, and drug repurposing.
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("e;free enthalpy"e;) is one of the most fundamental concepts in chemistry.
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.
'Adsorption Calculations and Modelling' provides readers with practical, useful information about how to make adsorption calculations and formulate models describing adsorption processes.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology.
Biological and chemical sciences have undergone an unprecedented transformation, reflected by the huge use of parallel and automated technologies in key fields such as genome sequencing, DNA chips, nanoscale functional biology or combinatorial chemistry.
