This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies.
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure.
This book is concerned with the aspects of real-time, parallel computing which are specific to the analysis of digitized images including both the symbolic and semantic data derived from such images.
This manual is meant to be one of the first steps in the renaissance of the Beilstein Handbook of Organic Chemistry and its computer-readable counterparts, the Beilstein Databases of factual and structural data.
This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends.
Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations.
This book describes the state-of-the-art of chemoinformatics, bioinformatics, materials informatics and measurement/metrology informatics to develop drugs with desired activity or physicochemical properties and to optimize the functionality, efficacy, safety and quality of the compounds for drugs.
Biodegradation is the dominant pathway for the environmental transformation of most chemicals and information on a chemical's biodegradability is essential for proper risk assessment.
The Chemisorptive Bond: Basic Concepts describes the basic concepts of the chemisorptive bond on solid surfaces from the simple analogies with ordinary chemical bonds to the quantum-mechanical approaches.
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure.
Jennifer Marx untersucht die aktiven Zentren der R2-Proteine aus Escherichia coli, Saccharopolyspora erythraea und Geobacillus kaustophilus und diskutiert die spektroskopischen Unterschiede der Ia, Ic und der R2-artigen Gruppe der Ribonukleotidreduktasen.
viii The experimental research presented at the conference and reported here deals mainly with the visible wavelength region and slight extensions to either side (roughly from 150 nrn to 1000 nrn, 8.
This book presents the latest developments in bioinformatics, highlighting the importance of bioinformatics in genomics, transcriptomics, metabolism and cheminformatics analysis, as well as in drug discovery and development.
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 textbook covers the scientific basics of molecular bioengineering, a new field where technology meets biology and chemistry, and the fundamental knowledge required for students to understand molecular mechanisms beyond biological phenomena.
Providing specialist reviews and analyses of contemporary theories, algorithms, and techniques, this series aims to facilitate the effective exploitation of available computing power.
A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes.
The use of electrochemical techniques by chemists, particularly those who regard themselves as "e;inorganic"e; coordination chemists, has undergone a very rapid growth in the last 15-20 years.
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 title is a revision of Experimental Thermodynamics Volume II, published in 1975, reflecting the significant technological developments and new methods introduced into the study of measurement of thermodynamic quantities.
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.
This book explores the application of the open-source software OpenGeoSys (OGS) for hydrological numerical simulations concerning conservative and reactive transport modeling.
This contributed volume focuses on the application of machine learning and cheminformatics in predictive modeling for organic materials, polymers, solvents, and energetic materials.
Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right.
The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2].
