Systems Biology Modelling and Analysis
Systems Biology Modelling and Analysis Describes important modelling and computational methods for systems biology research to enable practitioners to select and use the most suitable technique Systems Biology Modelling and Analysis provides an overview of state-of-the-art techniques and introduces related tools and practices to formalize models and automate reasoning for systems biology. The authors present and compare the main formal methods used in systems biology for modelling biological n...
Based on the international workshop GPCRs: From Deorphanisation to Lead Structure Identification, held in Berlin in May 2006, the book highlights the following topics: Structure of GPCRs, Design of GPCR Ligands, GPCR Signalling, Deorphanization and Assay Development. All chapters are written by leading experts in the field, discussing the most recent state of the art. They give insight into the approaches taken by industry and academia to address GPCRs and depict how mature this target class-ori...
Modeling Chemical Systems using Cellular Automata
by Lemont B. Kier, Paul G. Seybold, and Chao-Kun Cheng
Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include mode...
Quantum Mechanics
This is a companion volume to K. Kong Wan’s textbook Quantum Mechanics: A Fundamental Approach, published in 2019 by Jenny Stanford Publishing. The book contains more than 240 exercises and problems listed at the end of most chapters. This essential manual presents full solutions to all the exercises and problems that are designed to help the reader master the material in the textbook. Mastery of the material in the book would contribute greatly to the understanding of the concepts and formalism...
Reaction and Molecular Dynamics (Lecture Notes in Chemistry, #75)
The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems.
For the past three years, Control Data has cosponsored an applications symposium at one of its CYBER 205 customer sites. Approximately 125 participants from North America and Europe attended each of the three symposia. The Institute for Computational Studies at Colorado State University hosted the first symposium at Fort Collins, Colorado, August 12-13, 1982. The second annual symposium took place in Lanham, Maryland, and was hosted by the NASA Goddard Space Flight Center. This volume contains t...
Experten berichten in diesem Buch über den Einsatz von Desktop-Publishing-Systemen. Im Vordergrund stehen dabei Aspekte der Software sowie Anwendungen im graphischen Gewerbe, im CAD-Bereich, in der öffentlichen Verwaltung sowie in Klein- und Mittelbetrieben. Das Buch ist eine wertvolle Hilfe für alle, die den Einsatz eines DTP-Systems planen und Trends in ihre Entscheidung einbeziehen wollen.
Anwendung der Hochtemperaturgasphasenwaage zur Untersuchung der Phasenbildung (Bestmasters)
by Robert Heinemann
Robert Heinemann erforscht die experimentelle Umsetzung der Hochtemperaturgasphasenwaage (HTGW) – eine Analysenmethode, die es ermöglicht, die für einen chemischen Transport geltenden Gasphasen-Bodenkörper-Gleichgewichte in allen Einzelheiten zu beleuchten. Dazu liefert der Autor eine umfassende Dokumentation über die Optimierung der Versuchsanordnung. Im Anschluss erfolgt die Anwendung der HTGW auf die bereits bekannten Gasphasen-Bodenkörper-Gleichgewichte des Systems Ge-I und auf das System G...
The tools you need to ace your Chemisty II course College success for virtually all science, computing, engineering, and premedical majors depends in part on passing chemistry. The skills learned in chemistry courses are applicable to a number of fields, and chemistry courses are essential to students who are studying to become nurses, doctors, pharmacists, clinical technicians, engineers, and many more among the fastest-growing professions. But if you're like a lot of students who are confused...
Teaching Programming across the Chemistry Curriculum (ACS SYMPOSIUM)
Incorporating necessary skills for research and career success Programming and computational science is an essential part of chemistry, yet some curricula still do not prioritize its inclusion. This work contains a collection of strategies, activities, and resources available to incorporate programming into all levels of the chemistry curriculum, with a focus on how the programming learning objectives are integrated with chemistry learning objectives. Chapters highlight best practices in softwa...
Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second...
Structural Dynamics with X-ray and Electron Scattering (Theoretical and Computational Chemistry, Volume 25)
Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron’s spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-reso...
Molecular Properties via Induced Current Densities (Springer Theses)
by Francesco Ferdinando Summa
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 book begins with a general perspective on topics such as classical Hamiltonian, quantum mechanical Hamiltonian, and topological analysis of the electron charge density, followed by an in-depth overview of time-dependent and -independent perturbatio...
Chemistry : The Molecular Science, Loose-leaf Version
by John W Moore, Conrad L Stanitski, and Peter C Jurs
Open CHEMISTRY: THE MOLECULAR SCIENCE, Fifth Edition and take a journey into the beautiful domain of chemistry, a fascinating and powerfully enabling experience! This easy-to-read text gives learners the solid foundation needed for success in science and engineering courses. Every 'Problem-Solving Example' includes a 'Strategy and Explanation' section, which clearly describes the strategy and approach chosen to solve the problem. In addition, an annotated art program emphasizes the three concept...
Artificial intelligence (AI) is extensively used in scientific research nowadays and has reshaped the practice in academia, industry, business, cybersecurity, etc. However, this revolution has not touched organic chemistry, the field appreciably frozen in its methods, until the last few years.This book is the first to introduce the contemporary AI-driven computerization of organic laboratory. It is designed to be a basic practical guide that is organic chemist-friendly, dispensing with abstract...
Applications of Neurochemistry
As drug discovery for neurodegenerative diseases is one of the largest subspecialties in the field of medicine, the book addresses topics that transcend the borders between disciplines, and presents a wealth of investigations into and discussions on critical questions relevant to the entire field of CNS drug research. This book provides medical professionals and researchers with a comprehensive overview of fundamental concepts and recent advances in neurochemistry, and offers new perspectives fo...
Computational Catalysis (Catalysis, Volume 14)
The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents an in depth review of select methods and approaches being adopted to push forward the boundaries of computati...
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. It additionally summarizes the theory and practice of calculating state-specific electric and optical properties based on ab initio quantum chemical calculations. The book offers a clear, up-to-date review and is primarily intended for actively w...
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
MBN Explorer Users' Guide
by Gennady Sushko, Andrey V. Solovyov, and Ilia A. Solov'yov
Stochastic Methods for Boundary Value Problems
by Karl K. Sabelfeld and Nikolai A. Simonov
This monograph is devoted to random walk based stochastic algorithms for solving high-dimensional boundary value problems of mathematical physics and chemistry. It includes Monte Carlo methods where the random walks live not only on the boundary, but also inside the domain. A variety of examples from capacitance calculations to electron dynamics in semiconductors are discussed to illustrate the viability of the approach. The book is written for mathematicians who work in the field of partial dif...