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Author: Eudenilson L. Albuquerque Publisher: Cambridge University Press ISBN: 1108477798 Category : Science Languages : en Pages : 435
Book Description
This book covers quantum chemical simulation of molecular systems and their quantum chemical properties, alongside the most cutting-edge biomedical applications.
Author: Eudenilson L. Albuquerque Publisher: Cambridge University Press ISBN: 1108477798 Category : Science Languages : en Pages : 435
Book Description
This book covers quantum chemical simulation of molecular systems and their quantum chemical properties, alongside the most cutting-edge biomedical applications.
Author: Dominique Bicout Publisher: Springer Science & Business Media ISBN: 3662096382 Category : Science Languages : en Pages : 324
Book Description
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.
Author: A. Pullman Publisher: Springer Science & Business Media ISBN: 9401104972 Category : Science Languages : en Pages : 468
Book Description
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.
Author: Adam Liwo Publisher: Springer ISBN: 3319958437 Category : Technology & Engineering Languages : en Pages : 851
Book Description
This book provides a comprehensive overview of modern computer-based techniques for analyzing the structure, properties and dynamics of biomolecules and biomolecular processes. It is organized in four main parts; the first one deals with methodology of molecular simulations; the second one with applications of molecular simulations; the third one introduces bioinformatics methods and the use of experimental information in molecular simulations; the last part reports on selected applications of molecular quantum mechanics. This second edition has been thoroughly revised and updated to include the latest progresses made in the respective field of research.
Author: Guohui Li Publisher: Elsevier ISBN: 0323959180 Category : Science Languages : en Pages : 399
Book Description
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
Author: Eudenilson L. Albuquerque Publisher: Elsevier ISBN: 0443155313 Category : Science Languages : en Pages : 304
Book Description
Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions. It provides a theoretical/computational framework based on quantum chemistry and addresses key questions in which detailed analysis and precise predictions are always required. The sophisticated molecular recognition of various natural biological materials has been used in the formation of a complex network of structures potentially useful for a variety of pharmaceutical applications. They offer solutions to many of the obstacles that need to be overcome, with accuracy not feasible with the technologies usually available in materials science. Important common challenges presented in this book are aspects related to the biology of cancer using our immunological checking points, specialized proteins that act as brakes in the immune system, allowing it to recognize and attack more efficiently only the cancer cells, avoiding the destruction of healthy cells as in conventional chemotherapy and radiotherapy treatments. This book is devoted to this burgeoning area of Nanobiotechnology for oncological drugs and will be valuable in covering the new developments that have occurred in the last decade or so. It is aimed at graduate students, faculty members and other researchers in physics, chemistry, biology, pharmacology, and medicine. Comprehensive and up-to-date account of the main physical, chemical, biological, and pharmaceutical properties of oncological drugs and their interactions, using a theoretical/computational framework based on quantum chemistry Focuses on an exciting and dynamic area of research, not only in the academic world but also in the Nanobiotechnology industry Strong multidisciplinary content: the immediate future of pure and applied scientific research undoubtedly points to the interconnection and complementarity between different areas
Author: Qiang Cui Publisher: CRC Press ISBN: 9814613932 Category : Science Languages : en Pages : 596
Book Description
As computational hardware continues to develop at a rapid pace, quantitative computations are playing an increasingly essential role in the study of biomolecular systems. One of the most important challenges that the field faces is to develop the next generation of computational models that strike the proper balance of computational efficiency and accuracy, so that the problems of increasing complexity can be tackled in a systematic and physically robust manner. In particular, properly treating intermolecular interactions is fundamentally important for the reliability of all computational models. In this book, contributions by leading experts in the area of biomolecular simulations discuss cutting-edge ideas regarding effective strategies to describe many-body effects and electrostatics at quantum, classical, and coarse-grained levels. The goal of the book is to not only provide an up-to-date snapshot of the current simulation field but also stimulate exchange of ideas across different sub-fields of modern computational (bio)chemistry. The text will be a useful reference for the biomolecular simulation community and help attract talented young students into this exciting frontier of research.
Author: Lichang Wang Publisher: BoD – Books on Demand ISBN: 9535104446 Category : Computers Languages : en Pages : 448
Book Description
Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This second book begins with an introduction of molecular dynamics simulations to macromolecules and then illustrates the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules, plasmas, and nanomachines. Coverage of this book includes: Complex formation and dynamics of polymers Dynamics of lipid bilayers, peptides, DNA, RNA, and proteins Complex liquids and plasmas Dynamics of molecules on surfaces Nanofluidics and nanomachines
Author: Eudenilson L. Albuquerque
Author: Eudenilson L. Albuquerque
Author: Markus Reiher
Author: Dominique Bicout
Author: A. Pullman
Author: Adam Liwo
Author: Guohui Li
Author: Collectif
Author: Eudenilson L. Albuquerque
Author: Qiang Cui
Author: Lichang Wang