This book presents an authoritative and in-depth treatment of potential energy landscape theory, a powerful analytical approach to describing the atomic and molecular interactions in condensed-matter phenomena.
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.
Increasing emphasis on safety, productivity and quality control has provided an impetus to research on better methodologies for fault diagnosis, modeling, identification, control and optimization ofchemical process systems.
As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data.
This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis.
The Langevin and Generalised Langevin Approach To The Dynamics Of Atomic, Polymeric And Colloidal Systems is concerned with the description of aspects of the theory and use of so-called random processes to describe the properties of atomic, polymeric and colloidal systems in terms of the dynamics of the particles in the system.
With this second issue of "e;High Performance Computing on Vector Systems ~ Proceedings of the High Performance Computing Center Stuttgart"e; we con- tinue our publication of most recent results in high performance computing and innovative architecture.
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.
The authors explain at length the principles of chemical kinetics and approaches to computerized calculations in modern software suites - mathcad and maple.
This book offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a comprehensive description of the general data analysis paradigm, from exploratory analysis (principal component analysis, self-organizing maps and clustering) to modeling (classification, regression) and validation (including variable selection).
This book provides basic and practical techniques of parallel computing and related methods of numerical analysis for researchers who conduct numerical calculation and simulation.
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.
Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science.
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.
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.
This book constitutes the Proceedings of the second conference in the series 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout, in the Netherlands, between June 3 and June 7, 1990.
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.
These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999.
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.
Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level.
This thesis addresses the coordination chemistry and reactivity of copper and gold complexes with a focus on the elucidation of (i) the metal-mediated activation of s-bonds and (ii) the migratory insertion reaction.
An accurate description of current scientific developments in the field of bioinformatics and computational implementation is presented by research of the BioSapiens Network of Excellence.
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines.
The study of the genetic basis for evolution has flourished in this century, as well as our understanding of the evolvability and programmability of biological systems.
Physical Chemistry: Concepts and Theory provides a comprehensive overview of physical and theoretical chemistry while focusing on the basic principles that unite the sub-disciplines of the field.
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations.
