Modern Methods For Theoretical Physical Chemistry Of Biopolymers
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Modern Methods For Theoretical Physical Chemistry Of Biopolymers
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Author : Evgeni Starikov
language : en
Publisher: Elsevier
Release Date : 2011-08-11
Modern Methods For Theoretical Physical Chemistry Of Biopolymers written by Evgeni Starikov and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-11 with Science categories.
Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical properties dependent on electron dynamics are explained. Also included are ways to deal with complex problems when all three approaches need to be considered at the same time. The book gives a rich spectrum of applications: from theoretical considerations of how ATP is produced and used as 'energy currency' in the living cell, to the effects of subtle solvent influence on properties of biopolymers and how structural changes in DNA during single-molecule manipulation may be interpreted.· Presents modern successes and trends in theoretical physical chemistry/chemical physics of biopolymers· Topics covered are of relevant importance to rapidly developing areas in science such as nanotechnology and molecular medicine· Quality selection of contributions from renowned scientists in the field
Linear Scaling Techniques In Computational Chemistry And Physics
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Author : Robert Zaleśny
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-03-21
Linear Scaling Techniques In Computational Chemistry And Physics written by Robert Zaleśny and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-03-21 with Science categories.
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.
Recent Advances Of The Fragment Molecular Orbital Method
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Author : Yuji Mochizuki
language : en
Publisher: Springer Nature
Release Date : 2021-01-04
Recent Advances Of The Fragment Molecular Orbital Method written by Yuji Mochizuki and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-04 with Science categories.
This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both reliability and applicability have been enhanced, in particular, for non-bio problems. The current trend of the parallel computing facility is of the many-core type, and adaptation to modern computer environments has been explored as well. In this book, a historical review of FMO and comparison to other methods are provided in Part I (two chapters) and major FMO programs (GAMESS-US, ABINIT-MP, PAICS and OpenFMO) are described in Part II (four chapters). dedicated to pharmaceutical activities (twelve chapters). A variety of new applications with methodological breakthroughs are introduced in Part IV (six chapters). Finally, computer and information science-oriented topics including massively parallel computation and machine learning are addressed in Part V (six chapters). Many color figures and illustrations are included. Readers can refer to this book in its entirety as a practical textbook of the FMO method or read only the chapters of greatest interest to them.
Fragmentation Toward Accurate Calculations On Complex Molecular Systems
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Author : Mark S. Gordon
language : en
Publisher: John Wiley & Sons
Release Date : 2017-08-04
Fragmentation Toward Accurate Calculations On Complex Molecular Systems written by Mark S. Gordon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-08-04 with Science categories.
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Frontiers In Computational Chemistry Volume 5
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Author : Zaheer-Ul-Haq
language : en
Publisher: Bentham Science Publishers
Release Date : 2020-09-11
Frontiers In Computational Chemistry Volume 5 written by Zaheer-Ul-Haq and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-11 with Science categories.
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 fifth volume of this series features these six chapters: - Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases - Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases - Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System - Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target - Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry - Frontier Molecular Orbital Approach to the Cycloaddition Reactions
The Fragment Molecular Orbital Method
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Author : Dmitri Fedorov
language : en
Publisher: CRC Press
Release Date : 2009-05-14
The Fragment Molecular Orbital Method written by Dmitri Fedorov and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-05-14 with Science categories.
Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie
Accurate Condensed Phase Quantum Chemistry
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Author : Fred Manby
language : en
Publisher: CRC Press
Release Date : 2010-08-02
Accurate Condensed Phase Quantum Chemistry written by Fred Manby and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-08-02 with Science categories.
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided t
Polymers And Two Dimensional Nanocomposites
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Author : Rotimi Sadiku
language : en
Publisher: Elsevier
Release Date : 2024-11-23
Polymers And Two Dimensional Nanocomposites written by Rotimi Sadiku and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-23 with Technology & Engineering categories.
Polymers and Two-Dimensional Nanocomposites provides a detailed review of recent progress in this important research field. The chapters cover new developments in synthesis methods, fabrication techniques, sample preparation methods, surface modification, characterization, methods of enhancing the properties of these materials and industrial applications in energy, environmental, oil and gas, sensors, corrosion, biomedical and structural applications.The book provides a valuable reference resource for academic and industrial researchers, materials scientists and engineers working in the fields of polymer science and engineering, polymer composites and nanocomposites. - Covers recent developments in synthesis, characterization, properties and applications - Discusses new fabrication techniques and how to select the right processing conditions - Systematic presentation of theoretical and experimental investigation of properties for various industrial applications - Attention is given to current challenges and future improvements
Entropy Enthalpy Compensation
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Author : Evgeni Starikov
language : en
Publisher: CRC Press
Release Date : 2020-12-29
Entropy Enthalpy Compensation written by Evgeni Starikov and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-29 with Science categories.
Professionals recognize entropy-enthalpy compensation as an important factor in molecular recognition, lead design, water networks, and protein engineering. It can be experimentally studied by proper combinations of diverse spectroscopic approaches with isothermal titration calorimetry and is clearly related to molecular dynamics. So, how should we treat entropy-enthalpy compensation? Is it a stubborn hindrance that solely complicates the predictability of phenomena otherwise laid on the line by Mother Nature? How should we then deal with it? This book dwells on these posers. It combines two chapters written by globally recognized specialists. Chapter 1 deals with general issues and suggests a definite approach to how we may answer the posers. Chapter 2 shows how the approach outlined might be successfully applied in a rational design of enzymes. This might provide other interesting strategic perspectives in the general theoretical physical chemistry field.
Nanobioelectronics For Electronics Biology And Medicine
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Author : Andreas Offenhäusser
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-03-15
Nanobioelectronics For Electronics Biology And Medicine written by Andreas Offenhäusser and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-03-15 with Technology & Engineering categories.
The combination of biological elements with electronics is of great interest for many research areas. Inspired by biological signal processes, scientists and engineers are exploring ways of manipulating, assembling, and applying biomolecules and cells on integrated circuits, joining biology with electronic devices. The overall goal is to create bioelectronic devices for biosensing, drug discovery, and curing diseases, but also to build new electronic systems based on biologically inspired concepts. This research area called bioelectronics requires a broad interdisciplinary and transdisciplinary approach to biology and material science. Even though at the frontier of life science and material science, bioelectronics has achieved in the last years many objectives of scientific and industrial relevance, including aspects of electronics and biotechnology. Although the first steps in this field combined biological and electronic units for sensor applications (e. g. , glucose oxidase on an oxygen electrode), we see now many applications in the fields of genomics, proteomics, and celomics as well as electronics. This approach challenges both the researcher and the student to learn and think outside of their zones of comfort and training. Today, one can fabricate electrically active structures that are commensurate in size with biomolecules. The advancement of nanotechnology has influenced bioelectronics to a large extent.