Download or read book Quantum Chemistry Simulation of Biological Molecules written by Eudenilson L. Albuquerque and published by Cambridge University Press. This book was released on 2021-02-11 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers quantum chemical simulation of molecular systems and their quantum chemical properties, alongside the most cutting-edge biomedical applications.

Download or read book Quantum Simulation of Biological Molecules written by Thomas Francis Miller and published by . This book was released on 2005 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Quantum Chemistry Simulation of Biological Molecules written by Eudenilson L. Albuquerque and published by Cambridge University Press. This book was released on 2021-02-11 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nano-biotechnology crosses the boundaries between physics, biochemistry and bioengineering, and has profound implications for the biomedical engineering industry. This book describes the quantum chemical simulation of a wide variety of molecular systems, with detailed analysis of their quantum chemical properties, individual molecular configurations, and cutting-edge biomedical applications. Topics covered include the basic properties of quantum chemistry and its conceptual foundations, the nanoelectronics and thermodynamics of DNA, the optoelectronic properties of the five DNA/RNA nucleobase anhydrous crystals, and key examples of molecular diode prototypes. A wide range of important applications are described, including protein binding of drugs such as cholesterol-lowering, anti-Parkinson and anti-migraine drugs, and recent developments in cancer biology are also discussed. This modern and comprehensive text is essential reading for graduate students and researchers in multidisciplinary areas of biological physics, chemical physics, chemical engineering, biochemistry and bioengineering.

Download or read book Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes written by Adam Liwo and published by Springer Science & Business Media. This book was released on 2013-07-17 with total page 809 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over the world, address the theory and practice of computer simulation techniques in the study of biological phenomena. The chapters are grouped into four thematic sections dealing with the following topics: the methodology of molecular simulations; applications of molecular simulations; bioinformatics methods and use of experimental information in molecular simulations; and selected applications of molecular quantum mechanics. The book includes an introductory chapter written by Harold A. Scheraga, one of the true pioneers in simulation studies of biomacromolecules.

Download or read book Quantum Mechanical Simulation Methods for Studying Biological Systems written by Dominique Bicout and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is now generally agreed that a deeper understanding of biological processes requires a multi-disciplinary approach employing the tools of biology, chemistry, and physics. Such understanding involves study of biomacromolecules and their functions, which includes how they interact, their reactions, and how information is transmitted between them. This volume is devoted to quantum mechanical simulation techniques, which have developed rapidly in recent years. It covers quantum mechanical calculations of large systems, molecular dynamics combining quantum and classical algorithms, quantum dynamical simulations, and electron and proton transfer processes in proteins and in solutions.

Download or read book QUANTUM MECHANICAL SIMULATION METHODS written by Collectif and published by . This book was released on 1996-02 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Computer Simulation of Biomolecular Systems written by W.F. van Gunsteren and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 633 pages. Available in PDF, EPUB and Kindle. Book excerpt: The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range 'goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological interest." ...

Download or read book Biomolecular Simulations written by Massimiliano Bonomi and published by Humana. This book was released on 2020-08-14 with total page 581 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume explores the recent advancements in biomolecular simulations of proteins, small molecules, and nucleic acids, with a primary focus on classical molecular dynamics (MD) simulations at atomistic, coarse-grained, and quantum/ab-initio levels. The chapters in this book are divided into four parts: Part One looks at recent techniques used in the development of physic-chemical models of proteins, small molecules, nucleic acids, and lipids; Part Two discusses enhanced sampling and free-energy calculations; Part Three talks about integrative computational and experimental approaches for biomolecular simulations; and Part Four focuses on analyzing, visualizing, and comparing biomolecular simulations. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and comprehensive, Biomolecular Simulations: Methods and Protocols is a valuable resource for both novice and expert researchers who are interested in studying different areas of biomolecular simulations, and discovering new tools to progress their future projects.

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Download or read book Innovations in Biomolecular Modeling and Simulations written by Tamar Schlick and published by Royal Society of Chemistry. This book was released on 2012-05-24 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.

Download or read book Computational Studies of Complexes and Biomolecules written by Syed Sikander Azam and published by LAP Lambert Academic Publishing. This book was released on 2012-07 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Time is the hero of the plot and investigation of time dependent behavior is a special feature provided by molecular dynamics simulation. It has become an essential tool in various scientific disciplines such as chemistry, bioinformatics and pharmacology. Dynamics is concerned with molecular motion and lies under the umbrella of computational chemistry. Computational chemistry is a rapidly emerging area, combining theoretical models with computers to investigate a variety of chemical and biochemical phenomena. This book will be a unique resource both for students and researchers. By rendering chemistry and biology to conclusion, this book should appeal not only to chemists, but also to physicists, computational biologists and bioinformaticians. The first five chapters supply the necessary background in computer simulations and basics of quantum mechanics with a recipe of developing analytical tools. Rest is detailed description of results analyzed by applying hybrid quantum simulation and MD simulation of biomolecules. Prof. Bernd Michael Rode and Dr. Thomas Hofer are faculty at the University of Innsbruck, Austria

Download or read book Atomistic Approaches in Modern Biology written by Markus Reiher and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts

Download or read book Modelling of Biomolecular Structures and Mechanisms written by A. Pullman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gathering together a number of the best experts in the world, the 27th Jerusalem Symposium was devoted to the theme of the modelling of biomolecular structures and mechanisms. As a result of recent growth in both importance and audience, the papers contained in this volume present a thorough evaluation of the status of the present knowledge in this field. The main topics covered by this year's Symposium include nucleic acids and their interactions, proteins and their interaction, membranes and their interactions, enzymatic processes and the pharmacological and medical aspects of these subjects. Readers will benefit from the interdisciplinary approach which provides an extensive coverage of both theoretical and experimental advances.

Download or read book Innovations in Biomolecular Modeling and Simulations written by Tamar Schlick and published by Royal Society of Chemistry. This book was released on 2012-05-24 with total page 355 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.

Download or read book Computational Modeling And Simulations Of Biomolecular Systems written by Benoit Roux and published by World Scientific. This book was released on 2021-08-23 with total page 209 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook originated from the course 'Simulation, Modeling, and Computations in Biophysics' that I have taught at the University of Chicago since 2011. The students typically came from a wide range of backgrounds, including biology, physics, chemistry, biochemistry, and mathematics, and the course was intentionally adapted for senior undergraduate students and graduate students. This is not a highly technical book dedicated to specialists. The objective is to provide a broad survey from the physical description of a complex molecular system at the most fundamental level, to the type of phenomenological models commonly used to represent the function of large biological macromolecular machines.The key conceptual elements serving as building blocks in the formulation of different levels of approximations are introduced along the way, aiming to clarify as much as possible how they are interrelated. The only assumption is a basic familiarity with simple mathematics (calculus and integrals, ordinary differential equations, matrix linear algebra, and Fourier-Laplace transforms).

Download or read book Biomolecular Structure and Dynamics written by G. Vergoten and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.

Download or read book Chemical Theory and Multiscale Simulation in Biomolecules written by Guohui Li and published by Elsevier. This book was released on 2024-03-29 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. - Presents computational theory alongside case studies to help readers understand the use of simulation in practice - Includes extensive examples of different types of simulation methods and approaches to result analysis - Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems