Molecular Modelling for Beginners

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

This book supplies an application-oriented introduction to molecular simulation techniques used to study a wide range of problems in molecular biology. Each chapter focuses in detail on one kind of application, including the scientific background, the appropriate methodology and the relationship to experimental results. The book contains many areas of interest to basic and industrial scientists, including: – flexibility of peptides – protein-peptide interactions – ion translocation across membranes – modelling protein and nucleic acid conformations – stability of mutant proteins – modelling conformational transitions Currently the only up-to-date compilation available, this book enables readers to get an overview of the methods and how they are used in various specialized applications without having to search for them in a large number of papers in different journals.

This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.

Mastery of ECG interpretation is achieved not only by pattern recognition, but equally importantly, by a clear, practical understanding of how electricity moves through the heart and how disruption of that movement manifests itself via ECG tracings. ECGs for Beginners, written by one of the world's most respected electrophysiologists with over 40 years experience of training clinicians, will provide cardiology and electrophysiology trainees with an easy to follow, step-by-step guide to the topic, thus enabling them to both understand and interpret ECG readings in order to to best manage their patients. Packed with over 250 high-quality ECG tracings, as well as management algorithms and key points throughout, every chapter also contains self-assessment questions, allowing the reader to test themselves on what they've just learnt. All kinds of arrhythmias will be covered, as well as morphological abnormalities such as atrial and ventricular problems. Importantly, normal ECG readings will be presented alongside abnormal readings, to best demonstrate how and why abnormalities occur. ECGs for Beginners is an essential purchase for all cardiology and electrophysiology trainees, as well as being a handy refresher guide for the experienced physician.

Climate change mitigation and sustainable practices are now at the top of political and technical agendas. Environmental system modelling provides a way of appraising options and this book will make a significant contribution to the uptake of such systems. It provides knowledge of the principles involved in modelling systems, builds confidence amongst designers and offers a broad perspective of the potential of these new technologies. The aim of the book is to provide an understanding of the concepts and principles behind predictive modelling methods; review progress in the development of the modelling software available; and explore modelling in building design through international case studies based on real design problems.

Learn how to use service modelling to streamline and optimize processes! Information about customer needs, the technical composition of services, and service performance are fundamental to effective service management. Service modelling is a structured approach to utilizing this information to improve the way services are delivered. Consistent application of service modelling provides the automation of processes and timely access to information. Service Modelling presents a comprehensive, up-to-date overview of the topic, presented in the context both of business processes, and of requirements stemming from the need to manage network resources. Vilho Raisanen delivers a justification for service modelling, and explains state-of-the-art concepts, frameworks and standards in detail. Service Modelling: Provides a complete and illustrated overview of state-of-the-art concepts for service modelling, covering requirements and frameworks. Includes industry initiatives, conceptual frameworks, and the work of standardisation bodies. Discusses different modelling approaches, and the positioning of modelling of services in service management and in the wider operational context. Sets the modelling framework in the context of business drivers and modelling paradigms. Illustrates principles with real-world use cases, providing both fixed Internet and mobile network examples. Relates concepts to the work of TeleManagement Forum, giving practical examples throughout. Service Modelling: Principles and Applications is an invaluable guide to service modelling for telecommunications and data communications professionals, including vendors, operators, consultants, training organizations, service and content providers, system architects and engineers for IP-based services. Educational organizations, advanced undergraduate and graduate students on telecommunications and networking courses will also find this text invaluable.

The essential resource to an integrated approach to reservoir modelling by highlighting both the input of data and the modelling results Reservoir Modelling offers a comprehensive guide to the procedures and workflow for building a 3-D model. Designed to be practical, the principles outlined can be applied to any modelling project regardless of the software used. The author – a noted practitioner in the field – captures the heterogeneity due to structure, stratigraphy and sedimentology that has an impact on flow in the reservoir. This essential guide follows a general workflow from data QC and project management, structural modelling, facies and property modelling to upscaling and the requirements for dynamic modelling. The author discusses structural elements of a model and reviews both seismic interpretation and depth conversion, which are known to contribute most to volumetric uncertainty and shows how large-scale stratigraphic relationships are integrated into the reservoir framework. The text puts the focus on geostatistical modelling of facies and heterogeneities that constrain the distribution of reservoir properties including porosity, permeability and water saturation. In addition, the author discusses the role of uncertainty analysis in the static model and its impact on volumetric estimation. The text also addresses some typical approaches to modelling specific reservoirs through a mix of case studies and illustrative examples and: Offers a practical guide to the use of data to build a successful reservoir model Draws on the latest advances in 3-D modelling software Reviews facies modelling, the different methods and the need for understanding the geological interpretation of cores and logs Presents information on upscaling both the structure and the properties of a fine-scale geological model for dynamic simulation Stresses the importance of an interdisciplinary team-based approach Written for geophysicists, reservoir geologists and petroleum engineers, Reservoir Modelling offers the essential information needed to understand a reservoir for modelling and contains the multidisciplinary nature of a reservoir modelling project.

Simulation models are an established method used to investigate processes and solve practical problems in a wide variety of disciplines. Central to the concept of this second edition is the idea that environmental systems are complex, open systems. The authors present the diversity of approaches to dealing with environmental complexity and then encourage readers to make comparisons between these approaches and between different disciplines. Environmental Modelling: Finding Simplicity in Complexity 2nd edition is divided into four main sections: An overview of methods and approaches to modelling. State of the art for modelling environmental processes Tools used and models for management Current and future developments. The second edition evolves from the first by providing additional emphasis and material for those students wishing to specialize in environmental modelling. This edition: Focuses on simplifying complex environmental systems. Reviews current software, tools and techniques for modelling. Gives practical examples from a wide variety of disciplines, e.g. climatology, ecology, hydrology, geomorphology and engineering. Has an associated website containing colour images, links to WWW resources and chapter support pages, including data sets relating to case studies, exercises and model animations. This book is suitable for final year undergraduates and postgraduates in environmental modelling, environmental science, civil engineering and biology who will already be familiar with the subject and are moving on to specialize in the field. It is also designed to appeal to professionals interested in the environmental sciences, including environmental consultants, government employees, civil engineers, geographers, ecologists, meteorologists, and geochemists.

Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

By providing expositions to modeling principles, theories, computational solutions, and open problems, this reference presents a full scope on relevant biological phenomena, modeling frameworks, technical challenges, and algorithms. Up-to-date developments of structures of biomolecules, systems biology, advanced models, and algorithms Sampling techniques for estimating evolutionary rates and generating molecular structures Accurate computation of probability landscape of stochastic networks, solving discrete chemical master equations End-of-chapter exercises