Advertisement
| computational biology and chemistry: Computational Tools for Chemical Biology Sonsoles Martín-Santamaría, 2017-10-25 The rapid development of efficient computational tools has allowed researchers to tackle biological problems and to predict, analyse and monitor, at an atomic level, molecular recognition processes. This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research. Chapters from internationally renowned leaders in the field introduce concepts and discuss the impact of technological advances in computer hardware and software in explaining and predicting phenomena involving biomolecules, from small molecules to macromolecular systems. Important topics from the understanding of biomolecules to the modification of their functions are addressed, as well as examples of the application of tools in drug discovery, glycobiology, protein design and molecular recognition. Not only are the cutting-the-edge methods addressed, but also their limitations and possible future development. For anyone wishing to learn how computational chemistry and molecular modelling can provide information not easily accessible through other experimental methods, this book will be a valuable resource. It will be of interest to postgraduates and researchers in the biological and chemical sciences, medicinal and pharmaceutical chemistry, and theoretical chemistry. |
| computational biology and chemistry: Computational Biology and Chemistry Payam Behzadi, Nicola Bernabò, 2020-12 The use of computers and software tools in biochemistry (biology) has led to a deep revolution in basic sciences and medicine. Bioinformatics and systems biology are the direct results of this revolution. With the involvement of computers, software tools, and internet services in scientific disciplines comprising biology and chemistry, new terms, technologies, and methodologies appeared and established. Bioinformatic software tools, versatile databases, and easy internet access resulted in the occurrence of computational biology and chemistry. Today, we have new types of surveys and laboratories including in silico studies and dry labs in which bioinformaticians conduct their investigations to gain invaluable outcomes. These features have led to 3-dimensioned illustrations of different molecules and complexes to get a better understanding of nature. |
| computational biology and chemistry: Optimization in Computational Chemistry and Molecular Biology Christodoulos A. Floudas, Panos M. Pardalos, 2000-02-29 Optimization in Computational Chemistry and Molecular Biology: Local and Global Approaches covers recent developments in optimization techniques for addressing several computational chemistry and biology problems. A tantalizing problem that cuts across the fields of computational chemistry, biology, medicine, engineering and applied mathematics is how proteins fold. Global and local optimization provide a systematic framework of conformational searches for the prediction of three-dimensional protein structures that represent the global minimum free energy, as well as low-energy biomolecular conformations. Each contribution in the book is essentially expository in nature, but of scholarly treatment. The topics covered include advances in local and global optimization approaches for molecular dynamics and modeling, distance geometry, protein folding, molecular structure refinement, protein and drug design, and molecular and peptide docking. Audience: The book is addressed not only to researchers in mathematical programming, but to all scientists in various disciplines who use optimization methods in solving problems in computational chemistry and biology. |
| computational biology and chemistry: Chemoinformatics and Computational Chemical Biology Jürgen Bajorath, 2010-09-22 Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular BiologyTM series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study. |
| computational biology and chemistry: Computational Chemistry Methodology in Structural Biology and Materials Sciences Tanmoy Chakraborty, Prabhat Ranjan, Anand Pandey, 2017-10-03 Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems. |
| computational biology and chemistry: Complexity in Chemistry, Biology, and Ecology Danail D. Bonchev, Dennis Rouvray, 2007-05-03 The book offers new concepts and ideas that broaden reader’s perception of modern science. Internationally established experts present the inspiring new science of complexity, which discovers new general laws covering wide range of science areas. The book offers a broader view on complexity based on the expertise of the related areas of chemistry, biochemistry, biology, ecology, and physics. Contains methodologies for assessing the complexity of systems that can be directly applied to proteomics and genomics, and network analysis in biology, medicine, and ecology. |
| computational biology and chemistry: Essentials of Computational Chemistry Christopher J. Cramer, 2013-04-29 Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context. |
| computational biology and chemistry: Computational Quantum Chemistry Joseph J W McDouall, 2015-11-09 Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. |
| computational biology and chemistry: Water in Biology, Chemistry, and Physics G. Wilse Robinson, 1996 The central theme, which threads through the entire book, concerns computational modeling methods for water. Modeling results for pure liquid water, water near ions, water at interfaces, water in biological microsystems, and water under other types of perturbations such as laser fields are described. Connections are made throughout the book with statistical mechanical theoretical methods on the one hand and with experimental data on the other. The book is expected to be useful not only for theorists and computer analysts interested in the physical, chemical, biological and geophysical aspects of water, but also for experimentalists in these fields. |
| computational biology and chemistry: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile Sadasivan Shankar, Richard Muller, Thom Dunning, Guan Hua Chen, 2021-01-25 This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects. |
| computational biology and chemistry: Computational Methods in Physics, Chemistry and Biology Paul Harrison, 2001-11-28 Eine gut verständliche Einführung in moderne naturwissenschaftliche Rechenmethoden! Nur geringe physikalische Vorkenntnisse voraussetzend, vermittelt der Autor Grundlagen und komplexere Ansätze anhand vieler Beispiele und ausgesprochen praxisnaher Übungsaufgaben. Besprochen werden alle Rechenmethoden, die im Grundstudium erlernt werden sollen, hinsichtlich ihrer Leistungsfähigkeit und ihrer Anwendungsgebiete. |
| computational biology and chemistry: Computational Biophysics of Membrane Proteins Carmen Domene, 2016-11-30 Exploring current themes in modern computational and membrane protein biophysics, this book presents a comprehensive account of the fundamental principles underlying different methods and techniques used to describe the intriguing mechanisms by which membrane proteins function. The book discusses the experimental approaches employed to study these proteins, with chapters reviewing recent crucial structural advances that have allowed computational biophysicists to discern how these molecular machines work. The book then explores what computational methods are available to researchers and what these have taught us about three key families of membrane proteins: ion channels, transporters and receptors. The book is ideal for researchers in computational chemistry and computational biophysics. |
| computational biology and chemistry: Computational Biology Of Cancer: Lecture Notes And Mathematical Modeling Dominik Wodarz, Natalia Komarova, 2005-01-24 The book shows how mathematical and computational models can be used to study cancer biology. It introduces the concept of mathematical modeling and then applies it to a variety of topics in cancer biology. These include aspects of cancer initiation and progression, such as the somatic evolution of cells, genetic instability, and angiogenesis. The book also discusses the use of mathematical models for the analysis of therapeutic approaches such as chemotherapy, immunotherapy, and the use of oncolytic viruses. |
| computational biology and chemistry: Computational Techniques for Analytical Chemistry and Bioanalysis Philippe B Wilson, Martin Grootveld, 2020-12-08 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. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science. |
| computational biology and chemistry: An Introduction to Computational Biochemistry C. Stan Tsai, 2003-03-31 This comprehensive text offers a solid introduction to the biochemical principles and skills required for any researcher applying computational tools to practical problems in biochemistry. Each chapter includes an introduction to the topic, a review of the biological concepts involved, a discussion of the programming and applications used, key references, and problem sets and answers. Providing detailed coverage of biochemical structures, enzyme reactions, metabolic simulation, genomic and proteomic analyses, and molecular modeling, this is the perfect resource for students and researchers in biochemistry, bioinformatics, bioengineering and computational science. |
| computational biology and chemistry: Modeling in Computational Biology and Biomedicine Frédéric Cazals, Pierre Kornprobst, 2012-11-06 Computational biology, mathematical biology, biology and biomedicine are currently undergoing spectacular progresses due to a synergy between technological advances and inputs from physics, chemistry, mathematics, statistics and computer science. The goal of this book is to evidence this synergy by describing selected developments in the following fields: bioinformatics, biomedicine and neuroscience. This work is unique in two respects - first, by the variety and scales of systems studied and second, by its presentation: Each chapter provides the biological or medical context, follows up with mathematical or algorithmic developments triggered by a specific problem and concludes with one or two success stories, namely new insights gained thanks to these methodological developments. It also highlights some unsolved and outstanding theoretical questions, with a potentially high impact on these disciplines. Two communities will be particularly interested in this book. The first one is the vast community of applied mathematicians and computer scientists, whose interests should be captured by the added value generated by the application of advanced concepts and algorithms to challenging biological or medical problems. The second is the equally vast community of biologists. Whether scientists or engineers, they will find in this book a clear and self-contained account of concepts and techniques from mathematics and computer science, together with success stories on their favorite systems. The variety of systems described represents a panoply of complementary conceptual tools. On a practical level, the resources listed at the end of each chapter (databases, software) offer invaluable support for getting started on a specific topic in the fields of biomedicine, bioinformatics and neuroscience. |
| computational biology and chemistry: Current Topics in Computational Molecular Biology Tao Jiang, Ying Xu, Michael Q. Zhang, 2002 A survey of current topics in computational molecular biology. Computational molecular biology, or bioinformatics, draws on the disciplines of biology, mathematics, statistics, physics, chemistry, computer science, and engineering. It provides the computational support for functional genomics, which links the behavior of cells, organisms, and populations to the information encoded in the genomes, as well as for structural genomics. At the heart of all large-scale and high-throughput biotechnologies, it has a growing impact on health and medicine. This survey of computational molecular biology covers traditional topics such as protein structure modeling and sequence alignment, and more recent ones such as expression data analysis and comparative genomics. It combines algorithmic, statistical, database, and AI-based methods for studying biological problems. The book also contains an introductory chapter, as well as one on general statistical modeling and computational techniques in molecular biology. Each chapter presents a self-contained review of a specific subject. Not for sale in China, including Hong Kong. |
| computational biology and chemistry: Stochasticity in Processes Peter Schuster, 2016-10-14 This book has developed over the past fifteen years from a modern course on stochastic chemical kinetics for graduate students in physics, chemistry and biology. The first part presents a systematic collection of the mathematical background material needed to understand probability, statistics, and stochastic processes as a prerequisite for the increasingly challenging practical applications in chemistry and the life sciences examined in the second part. Recent advances in the development of new techniques and in the resolution of conventional experiments at nano-scales have been tremendous: today molecular spectroscopy can provide insights into processes down to scales at which current theories at the interface of physics, chemistry and the life sciences cannot be successful without a firm grasp of randomness and its sources. Routinely measured data is now sufficiently accurate to allow the direct recording of fluctuations. As a result, the sampling of data and the modeling of relevant processes are doomed to produce artifacts in interpretation unless the observer has a solid background in the mathematics of limited reproducibility. The material covered is presented in a modular approach, allowing more advanced sections to be skipped if the reader is primarily interested in applications. At the same time, most derivations of analytical solutions for the selected examples are provided in full length to guide more advanced readers in their attempts to derive solutions on their own. The book employs uniform notation throughout, and a glossary has been added to define the most important notions discussed. |
| computational biology and chemistry: Encyclopedia of Bioinformatics and Computational Biology , 2018-08-21 Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics, Three Volume Set combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases |
| computational biology and chemistry: Practical Approaches to Biological Inorganic Chemistry Robert R. Crichton, Ricardo O. Louro, 2019-09-10 Practical Approaches to Biological Inorganic Chemistry, Second Edition, reviews the use of spectroscopic and related analytical techniques to investigate the complex structures and mechanisms of biological inorganic systems that contain metals. Each chapter presents an overview of the technique, including relevant theory, a clear explanation of what it is, how it works, and how the technique is actually used to evaluate biological structures. New chapters cover Raman Spectroscopy and Molecular Magnetochemistry, but all chapters have been updated to reflect the latest developments in discussed techniques. Practical examples, problems and many color figures are also included to illustrate key concepts. The book is designed for researchers and students who want to learn both the basics and more advanced aspects of key methods in biological inorganic chemistry. - Presents new chapters on Raman Spectroscopy and Molecular Magnetochemistry, as well as updated figures and content throughout - Includes color images throughout to enable easier visualization of molecular mechanisms and structures - Provides worked examples and problems to help illustrate and test the reader's understanding of each technique - Written by leading experts who use and teach the most important techniques used today to analyze complex biological structures |
| computational biology and chemistry: Algorithms in Structural Molecular Biology Bruce R. Donald, 2023-08-15 An overview of algorithms important to computational structural biology that addresses such topics as NMR and design and analysis of proteins.Using the tools of information technology to understand the molecular machinery of the cell offers both challenges and opportunities to computational scientists. Over the past decade, novel algorithms have been developed both for analyzing biological data and for synthetic biology problems such as protein engineering. This book explains the algorithmic foundations and computational approaches underlying areas of structural biology including NMR (nuclear magnetic resonance); X-ray crystallography; and the design and analysis of proteins, peptides, and small molecules. Each chapter offers a concise overview of important concepts, focusing on a key topic in the field. Four chapters offer a short course in algorithmic and computational issues related to NMR structural biology, giving the reader a useful toolkit with which to approach the fascinating yet thorny computational problems in this area. A recurrent theme is understanding the interplay between biophysical experiments and computational algorithms. The text emphasizes the mathematical foundations of structural biology while maintaining a balance between algorithms and a nuanced understanding of experimental data. Three emerging areas, particularly fertile ground for research students, are highlighted: NMR methodology, design of proteins and other molecules, and the modeling of protein flexibility. The next generation of computational structural biologists will need training in geometric algorithms, provably good approximation algorithms, scientific computation, and an array of techniques for handling noise and uncertainty in combinatorial geometry and computational biophysics. This book is an essential guide for young scientists on their way to research success in this exciting field. |
| computational biology and chemistry: Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics Marco Tutone, Anna Maria Almerico, 2021 This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs. |
| computational biology and chemistry: Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology Hamid R Arabnia, Quoc Nam Tran, 2015-08-11 Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology discusses the latest developments in all aspects of computational biology, bioinformatics, and systems biology and the application of data-analytics and algorithms, mathematical modeling, and simu- lation techniques. • Discusses the development and application of data-analytical and theoretical methods, mathematical modeling, and computational simulation techniques to the study of biological and behavioral systems, including applications in cancer research, computational intelligence and drug design, high-performance computing, and biology, as well as cloud and grid computing for the storage and access of big data sets. • Presents a systematic approach for storing, retrieving, organizing, and analyzing biological data using software tools with applications to general principles of DNA/RNA structure, bioinformatics and applications, genomes, protein structure, and modeling and classification, as well as microarray analysis. • Provides a systems biology perspective, including general guidelines and techniques for obtaining, integrating, and analyzing complex data sets from multiple experimental sources using computational tools and software. Topics covered include phenomics, genomics, epigenomics/epigenetics, metabolomics, cell cycle and checkpoint control, and systems biology and vaccination research. • Explains how to effectively harness the power of Big Data tools when data sets are so large and complex that it is difficult to process them using conventional database management systems or traditional data processing applications. - Discusses the development and application of data-analytical and theoretical methods, mathematical modeling and computational simulation techniques to the study of biological and behavioral systems. - Presents a systematic approach for storing, retrieving, organizing and analyzing biological data using software tools with applications. - Provides a systems biology perspective including general guidelines and techniques for obtaining, integrating and analyzing complex data sets from multiple experimental sources using computational tools and software. |
| computational biology and chemistry: Methods in Computational Biology Ross Carlson, Herbert Sauro, 2019-07-03 Modern biology is rapidly becoming a study of large sets of data. Understanding these data sets is a major challenge for most life sciences, including the medical, environmental, and bioprocess fields. Computational biology approaches are essential for leveraging this ongoing revolution in omics data. A primary goal of this Special Issue, entitled “Methods in Computational Biology”, is the communication of computational biology methods, which can extract biological design principles from complex data sets, described in enough detail to permit the reproduction of the results. This issue integrates interdisciplinary researchers such as biologists, computer scientists, engineers, and mathematicians to advance biological systems analysis. The Special Issue contains the following sections: • Reviews of Computational Methods • Computational Analysis of Biological Dynamics: From Molecular to Cellular to Tissue/Consortia Levels • The Interface of Biotic and Abiotic Processes • Processing of Large Data Sets for Enhanced Analysis • Parameter Optimization and Measurement |
| computational biology and chemistry: Advance in Structural Bioinformatics Dongqing Wei, Qin Xu, Tangzhen Zhao, Hao Dai, 2014-11-11 This text examines in detail mathematical and physical modeling, computational methods and systems for obtaining and analyzing biological structures, using pioneering research cases as examples. As such, it emphasizes programming and problem-solving skills. It provides information on structure bioinformatics at various levels, with individual chapters covering introductory to advanced aspects, from fundamental methods and guidelines on acquiring and analyzing genomics and proteomics sequences, the structures of protein, DNA and RNA, to the basics of physical simulations and methods for conformation searches. This book will be of immense value to researchers and students in the fields of bioinformatics, computational biology and chemistry. Dr. Dongqing Wei is a Professor at the Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China. His research interest is in the general area of structural bioinformatics. |
| computational biology and chemistry: Introduction to Computational Biology Michael S. Waterman, 2018-05-02 Biology is in the midst of a era yielding many significant discoveries and promising many more. Unique to this era is the exponential growth in the size of information-packed databases. Inspired by a pressing need to analyze that data, Introduction to Computational Biology explores a new area of expertise that emerged from this fertile field- the combination of biological and information sciences. This introduction describes the mathematical structure of biological data, especially from sequences and chromosomes. After a brief survey of molecular biology, it studies restriction maps of DNA, rough landmark maps of the underlying sequences, and clones and clone maps. It examines problems associated with reading DNA sequences and comparing sequences to finding common patterns. The author then considers that statistics of pattern counts in sequences, RNA secondary structure, and the inference of evolutionary history of related sequences. Introduction to Computational Biology exposes the reader to the fascinating structure of biological data and explains how to treat related combinatorial and statistical problems. Written to describe mathematical formulation and development, this book helps set the stage for even more, truly interdisciplinary work in biology. |
| computational biology and chemistry: Frontiers in Computational Chemistry Zaheer Ul-Haq, Jeffry D. Madura, 2017-02-22 Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems. |
| computational biology and chemistry: Computational Biochemistry and Biophysics Oren M. Becker, Alexander D. MacKerell Jr., Benoit Roux, Masakatsu Watanabe, 2001-02-09 Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret b |
| computational biology and chemistry: Computational Biology Scott T. Kelley, Dennis Didulo, 2018-01-01 This textbook is for anyone who needs to learn the basics of bioinformatics—the use of computational methods to better understand biological systems. Computational Biology covers the principles and applications of the computational methods used to study DNA, RNA, and proteins, including using biological databases such as NCBI and UniProt; performing BLAST, sequence alignments, and structural predictions; and creating phylogenetic trees. It includes a primer that can be used as a jumping off point for learning computer programming for bioinformatics. This text can be used as a self-study guide, as a course focused on computational methods in biology/bioinformatics, or to supplement general courses that touch on topics included within the book. Computational Biology's robust interactive online components “gamify” the study of bioinformatics, allowing the reader to practice randomly generated problems on their own time to build confidence and skill and gain practical real-world experience. The online component also assures that the content being taught is up to date and accurately reflects the ever-changing landscape of bioinformatics web-based programs. |
| computational biology and chemistry: Advances in Quantum Systems in Chemistry, Physics, and Biology Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas, 2020-02-05 This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter. |
| computational biology and chemistry: Introduction to Computational Physical Chemistry Joshua Schrier, 2017-06-16 This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional solve a bunch of equations for a very simple model approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses. |
| computational biology and chemistry: Fundamentals of Bioinformatics and Computational Biology Gautam B. Singh, 2014-09-24 This book offers comprehensive coverage of all the core topics of bioinformatics, and includes practical examples completed using the MATLAB bioinformatics toolboxTM. It is primarily intended as a textbook for engineering and computer science students attending advanced undergraduate and graduate courses in bioinformatics and computational biology. The book develops bioinformatics concepts from the ground up, starting with an introductory chapter on molecular biology and genetics. This chapter will enable physical science students to fully understand and appreciate the ultimate goals of applying the principles of information technology to challenges in biological data management, sequence analysis, and systems biology. The first part of the book also includes a survey of existing biological databases, tools that have become essential in today’s biotechnology research. The second part of the book covers methodologies for retrieving biological information, including fundamental algorithms for sequence comparison, scoring, and determining evolutionary distance. The main focus of the third part is on modeling biological sequences and patterns as Markov chains. It presents key principles for analyzing and searching for sequences of significant motifs and biomarkers. The last part of the book, dedicated to systems biology, covers phylogenetic analysis and evolutionary tree computations, as well as gene expression analysis with microarrays. In brief, the book offers the ideal hands-on reference guide to the field of bioinformatics and computational biology. |
| computational biology and chemistry: Applied Theoretical Organic Chemistry Dean J Tantillo, 2018-03-08 This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s) |
| computational biology and chemistry: Annual Reports in Computational Chemistry , 2015-11-29 Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings |
| computational biology and chemistry: Computational Materials and Biological Sciences Kholmirzo Kholmurodov, 2015 In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This book discusses modern molecular simulation methods for the study of molecular shape and properties in protein and polymer engineering, drugs and materials design, structure-function relationships, and related issues. This book contains the Proceedings of the MSSMBS-2014 and DSCMBS-2014 International Workshops which have been organised by the Joint Institute for Nuclear Research, the Institute of Bioorganic Chemistry of the Russian Academy of Sciences and S.U. Umarov Physical-Technical Institute of the Academy of Sciences of the Republic of Tajikistan. The research topics discussed in the MSSMBS'14 & DSCMBS'14 International Workshops are as follows: computer molecular simulation methods and approaches; molecular dynamics and Monte-Carlo techniques; modelling of biological molecules; physical and biochemical systems; material fabrication and design; drug design in medicine; computational and computing physics, chemistry, biology and medicine; GPU accelerated molecular dynamics and related techniques. |
| computational biology and chemistry: Computational Structural Biology Torsten Schwede, 2008 This is a comprehensive introduction to Landau-Lifshitz equations and Landau-Lifshitz-Maxwell equations, beginning with the work by Yulin Zhou and Boling Guo in the early 1980s and including most of the work done by this Chinese group led by Zhou and Guo since. The book focuses on aspects such as the existence of weak solutions in multi dimensions, existence and uniqueness of smooth solutions in one dimension, relations with harmonic map heat flows, partial regularity and long time behaviors. The book is a valuable reference book for those who are interested in partial differential equations, geometric analysis and mathematical physics. It may also be used as an advanced textbook by graduate students in these fields. |
| computational biology and chemistry: A Primer for Computational Biology Shawn T. O'Neil, 2017-12-21 A Primer for Computational Biology aims to provide life scientists and students the skills necessary for research in a data-rich world. The text covers accessing and using remote servers via the command-line, writing programs and pipelines for data analysis, and provides useful vocabulary for interdisciplinary work. The book is broken into three parts: Introduction to Unix/Linux: The command-line is the natural environment of scientific computing, and this part covers a wide range of topics, including logging in, working with files and directories, installing programs and writing scripts, and the powerful pipe operator for file and data manipulation. Programming in Python: Python is both a premier language for learning and a common choice in scientific software development. This part covers the basic concepts in programming (data types, if-statements and loops, functions) via examples of DNA-sequence analysis. This part also covers more complex subjects in software development such as objects and classes, modules, and APIs. Programming in R: The R language specializes in statistical data analysis, and is also quite useful for visualizing large datasets. This third part covers the basics of R as a programming language (data types, if-statements, functions, loops and when to use them) as well as techniques for large-scale, multi-test analyses. Other topics include S3 classes and data visualization with ggplot2. |
| computational biology and chemistry: Computational Molecular Biology Peter Clote, Rolf Backofen, 2000-10-03 Recently molecular biology has undergone unprecedented developmentgenerating vast quantities of data needing sophisticatedcomputational methods for analysis, processing and archiving. Thisrequirement has given birth to the truly interdisciplinary field ofcomputational biology, or bioinformatics, a subject reliant on boththeoretical and practical contributions from statistics,mathematics, computer science and biology. * Provides the background mathematics required to understand whycertain algorithms work * Guides the reader through probability theory, entropy andcombinatorial optimization * In-depth coverage of molecular biology and protein structureprediction * Includes several less familiar algorithms such as DNAsegmentation, quartet puzzling and DNA strand separationprediction * Includes class tested exercises useful for self-study * Source code of programs available on a Web site Primarily aimed at advanced undergraduate and graduate studentsfrom bioinformatics, computer science, statistics, mathematics andthe biological sciences, this text will also interest researchersfrom these fields. |
| computational biology and chemistry: Free Energy Calculations Christophe Chipot, Andrew Pohorille, 2007-01-08 Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology. |
| computational biology and chemistry: An Introduction to Bioinformatics Algorithms Neil C. Jones, Pavel A. Pevzner, 2004-08-06 An introductory text that emphasizes the underlying algorithmic ideas that are driving advances in bioinformatics. This introductory text offers a clear exposition of the algorithmic principles driving advances in bioinformatics. Accessible to students in both biology and computer science, it strikes a unique balance between rigorous mathematics and practical techniques, emphasizing the ideas underlying algorithms rather than offering a collection of apparently unrelated problems. The book introduces biological and algorithmic ideas together, linking issues in computer science to biology and thus capturing the interest of students in both subjects. It demonstrates that relatively few design techniques can be used to solve a large number of practical problems in biology, and presents this material intuitively. An Introduction to Bioinformatics Algorithms is one of the first books on bioinformatics that can be used by students at an undergraduate level. It includes a dual table of contents, organized by algorithmic idea and biological idea; discussions of biologically relevant problems, including a detailed problem formulation and one or more solutions for each; and brief biographical sketches of leading figures in the field. These interesting vignettes offer students a glimpse of the inspirations and motivations for real work in bioinformatics, making the concepts presented in the text more concrete and the techniques more approachable.PowerPoint presentations, practical bioinformatics problems, sample code, diagrams, demonstrations, and other materials can be found at the Author's website. |
COMPUTATIONAL BIOLOGY AND CHEMISTRY - masbic.org
Computational Biology and Chemistry (CBAC) publishes original research papers and review articles in all areas of computational life sciences. High quality research contributions in the …
Computational Biology Major - University of Pittsburgh
Computational biology is a growing field of study in the life sciences. This major trains students in computer programming, laboratory techniques, and other skills they will need to succeed in …
Quantitative and Computational Biology - Lewis-Sigler Institute
Jun 1, 2022 · Computational Biology (QCB) Graduate Student Handbook 2021-2022 Edition Director of Graduate Studies: Ned S. Wingreen Graduate Administrator: Jennifer A. Giraldi
18.417 Introduction to Computational Molecular Biology
What is Computational Molecular Biology (a.k.a. Bioinformatics)? Today: somewhat longer answer, including What are the components of biological systems? How do they work …
Computational Biology Program - Carnegie Mellon University
Understand the fundamentals of single and multi-variable calculus, as used to construct models of biological systems. Construct their own logical mathematical proofs and later apply these proof …
Computational Biology Standard program for the A.B. degree
Computational biology involves the analysis and discovery of biological phenomena using computational tools, and the algorithmic design and analysis of such tools.
Computer Science and Molecular Biology (Course 6-7) | MIT …
Choose at least two subjects in the major that are designated as communication-intensive (CI-M) to fulfill the Communication Requirement. Select two subjects from any of the following lists: …
COMPUTATIONAL BIOLOGY - bulletin.columbia.edu
There are two biology courses in the dept that are designed primarily for nonscientists: Science and Society (BIOL UN1360), and Interpreting Scientific Evidence (BIOL UN2300).
Molecular Modeling And Simulation - Clickff
1. Molecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behavior of molecules. The techniques are used in the fields of …
Computational Biology BS Major, sample 4-year plan
General Education Requirements vary by school. * Course only offered in term listed. All other courses are offered in both Fall and Spring terms. † Because of prerequisites for courses, you …
Bioinformatics and Computational Biology, M.S. - Saint Louis …
Saint Louis University's Master of Science in Bioinformatics and Computational Biology program brings together expertise from SLU in biology, chemistry, computer science, mathematics and …
Molecular Modeling, Simulations & Machine Learning CHM …
We will learn about theoretical concepts and techniques used in modern computational chemistry and biology.
20 years of Metadynamics - Centre Européen de Calcul …
• illustrate applications of metadynamics in the fields of computational biology, drug discovery, chemistry, and material science; • discuss open issues and challenges in the field;
BIOPHYSICS, STRUCTURAL AND COMPUTATIONAL BIOLOGY
The Biophysics, Structural and Computational Biology (BSCB) Faculty administers the Ph.D. degree program in Biophysics for the Department of Biochemistry and Biophysics. This …
Advances in Bioinformatics and Computational Biology: Don’t …
Advances in Bioinformatics and Computational Biology: Don’t take them too seriously anyway. Emanuel Diamant VIDIA -mant, Kiriat Ono, Israel Abstract-In the last few decades or so, we …
Quantitative and Computational Biology - Lewis-Sigler Institute
• COS/QCB 551 Introduction to Genomics and Computational Molecular Biology • QCB 501 Topics in Ethics in Science (Responsible Conduct of Research, or RCR, course); please note …
Major in Computational Biology - NUS Faculty of Science
The field of Computational Biology is a well‐recognized and fast emerging discipline in scientific research, with the potential of producing breakthroughs likely to impact the whole spectrum of …
PhD Studentship in Computational Biological Chemistry: …
Mulholland groups are at the forefront of developing innovative computational methods to investigate these effects and predict activity changes in enzymes. This PhD project sits at the …
Mathematical, Computational, and Systems Biology, M.S.
The graduate program in Mathematical, Computational, and Systems Biology (MCSB) is designed to meet the interdisciplinary training challenges of modern biology and function in concert with …
Computational Biology and Chemistry | Journal - ScienceDirect
Computational Biology and Chemistry publishes high quality full-length articles and review articles in all areas of computational life sciences. It covers a very wide range of areas of research, …
Computational Biology and Chemistry | All Journal Issues ...
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Computational Biology and Chemistry | Vol 117, August 2025 ...
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Computational Biology and Chemistry - ScienceDirect
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Computational Biology and Chemistry | Vol 115, April 2025 ...
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Guide for authors - Computational Biology and Chemistry - ISSN …
Computational Biology and Chemistry publishes high quality full-length articles and review articles in all areas of computational life sciences. It covers a very wide range of areas of research, …
Computational Biology and Chemistry | Vol 107, December 2023 ...
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Computational Biology and Chemistry - ScienceDirect
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Computational Biology and Chemistry | Vol 95, December 2021 ...
Read the latest articles of Computational Biology and Chemistry at ScienceDirect.com, Elsevier’s leading platform of peer-reviewed scholarly literature
Insights - Computational Biology and Chemistry - ScienceDirect
Computational Biology and Chemistry publishes high quality full-length articles and review articles in all areas of computational life sciences. It covers a very wide range of areas of research, …
