Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems.
This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM.
The authors explain at length the principles of chemical kinetics and approaches to computerized calculations in modern software suites - mathcad and maple.
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.
Chemistry shapes and creates the disposition of the world's resources and provides novel substances for the welfare and hazard of our civilisation at an exponential rate.
This book constitutes the Proceedings of the conference 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout in the Netherlands, between May 31 and June 4, 1987.
Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR.
The book provides a unique analysis of current air pollution in Germany by correlating results from chemical transport modelling and accumulation monitoring by moss.
Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992.
Although biotechnology emerged from the genetic engineering revolution of the '70s, the knowledge of the structure of genes revealed its molecular aspects.
The first edition of this ground breaking reference work was the most comprehensive reference source available about the key aspects of the satellite applications field.
Covering a wide-ranging facet of a "e;gold-standard"e; targeted mass spectrometry (MS) method for the consistent detection and accurate quantification of preselected proteins in complex biological matrices, Selected Reaction Monitoring Mass Spectrometry (SRM-MS) in Proteomics: A Comprehensive View describes:The knowledge-based development of highly efficient SRM methodology including assay workflow, selection of proteins, peptides, transitions and its validation, and quality assessmentAvailable bioinformatic tools - for both pre-acquisition method development and post-MS acquisition data analysis and data repositoriesVarious relative and absolute quantification techniquesSRM-MS' widespread applications in biomarker development and in clinical studies, as well as in the analysis of various posttranslational modifications (PTMs)Current challenges and contemporary trends to overcome those difficulties In addition,it features the historical development of modern-day mass spectrometry with its vivid applications and also covers basic MS instrumentation, ionization techniques, and various proteomics approaches.
This book explores fascinating topics at the edge of life, guiding the reader all the way from the relation of life processes to the second law of thermodynamics and the abundance of complex organic compounds in the universe through to the latest advances in synthetic biology and metabolic engineering.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process.
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.
This book presents design guidelines and implementation approaches for enterprise safety management system as integrated within enterprise integrated systems.
This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses.
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.
Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models.
This contributed volume explores the application of machine learning in predictive modeling within the fields of materials science, nanotechnology, and cheminformatics.
Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules.
Written by the inventors and leading experts of this new field, the book results from the International Symposium on "e;Atomic Switch: Invention, Practical use and Future Prospects"e; which took place in Tsukuba, Japan on March 27th - 28th, 2017.
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 book discusses the effect of the excitation of rotational, vibrational, and electronic degrees of freedom on the basic electrical properties of molecules and, as a consequence, on molecular optical and transport properties together with reactivity.
Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series.
Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials.
Pattern recognition is a child of modern technology; electronics and computers in particular have inspired research and made it possible to develop the subject in a way which would have been impossible otherwise.
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer.
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.
Karl Michael Ziems investigates a meso-mesityl-2,6-Iodine substituted Boron Dipyrromethene (BODIPY) dye regarding its functionality as photosensitizer in a two-component light-driven hydrogen evolution.
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations.
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations.
