Modern Methods For Theoretical Physical Chemistry Of Biopolymers

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Modern Methods for Theoretical Physical Chemistry of Biopolymers

Evgeni Starikov,James P. Lewis,Shigenori Tanaka
Modern Methods for Theoretical Physical Chemistry of Biopolymers Book PDF

Author : Evgeni Starikov,James P. Lewis,Shigenori Tanaka
Publisher : Elsevier
Page : 604 pages
File Size : 55,8 Mb
Release : 2011-08-11
Category : Science
ISBN : 0080461018

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Modern Methods for Theoretical Physical Chemistry of Biopolymers by Evgeni Starikov,James P. Lewis,Shigenori Tanaka Pdf

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

Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski
Linear Scaling Techniques in Computational Chemistry and Physics Book PDF

Author : Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski
Publisher : Springer Science & Business Media
Page : 522 pages
File Size : 41,7 Mb
Release : 2011-03-21
Category : Science
ISBN : 9789048128532

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Linear-Scaling Techniques in Computational Chemistry and Physics by Robert Zaleśny,Manthos G. Papadopoulos,Paul G. Mezey,Jerzy Leszczynski Pdf

"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.

The Fragment Molecular Orbital Method

Dmitri Fedorov,Kazuo Kitaura
The Fragment Molecular Orbital Method Book PDF

Author : Dmitri Fedorov,Kazuo Kitaura
Publisher : CRC Press
Page : 304 pages
File Size : 46,9 Mb
Release : 2009-05-14
Category : Science
ISBN : 9781420078497

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The Fragment Molecular Orbital Method by Dmitri Fedorov,Kazuo Kitaura Pdf

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

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Mark S. Gordon
Fragmentation Toward Accurate Calculations on Complex Molecular Systems Book PDF

Author : Mark S. Gordon
Publisher : John Wiley & Sons
Page : 376 pages
File Size : 45,7 Mb
Release : 2017-08-04
Category : Science
ISBN : 9781119129264

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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems by Mark S. Gordon Pdf

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.

Recent Advances of the Fragment Molecular Orbital Method

Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa
Recent Advances of the Fragment Molecular Orbital Method Book PDF

Author : Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa
Publisher : Springer Nature
Page : 606 pages
File Size : 54,7 Mb
Release : 2021-01-04
Category : Science
ISBN : 9789811592355

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Recent Advances of the Fragment Molecular Orbital Method by Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa Pdf

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.

Accurate Condensed-Phase Quantum Chemistry

Fred Manby
Accurate Condensed Phase Quantum Chemistry Book PDF

Author : Fred Manby
Publisher : CRC Press
Page : 214 pages
File Size : 45,7 Mb
Release : 2010-08-02
Category : Science
ISBN : 9781439808375

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Accurate Condensed-Phase Quantum Chemistry by Fred Manby Pdf

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

Frontiers in Computational Chemistry: Volume 5

Zaheer-Ul-Haq,Angela K. Wilson
Frontiers in Computational Chemistry Volume 5 Book PDF

Author : Zaheer-Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Page : 273 pages
File Size : 41,8 Mb
Release : 2020-09-11
Category : Science
ISBN : 9789811457777

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Frontiers in Computational Chemistry: Volume 5 by Zaheer-Ul-Haq,Angela K. Wilson Pdf

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

Entropy-Enthalpy Compensation

Evgeni Starikov,Bengt Nordén,Shigenori Tanaka
Entropy Enthalpy Compensation Book PDF

Author : Evgeni Starikov,Bengt Nordén,Shigenori Tanaka
Publisher : CRC Press
Page : 419 pages
File Size : 45,9 Mb
Release : 2020-12-29
Category : Science
ISBN : 9781000091861

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Entropy-Enthalpy Compensation by Evgeni Starikov,Bengt Nordén,Shigenori Tanaka Pdf

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.

High-Temperature Superconductivity

Victor Dmitrievich Lakhno
High Temperature Superconductivity Book PDF

Author : Victor Dmitrievich Lakhno
Publisher : Walter de Gruyter GmbH & Co KG
Page : 244 pages
File Size : 48,8 Mb
Release : 2022-08-01
Category : Technology & Engineering
ISBN : 9783110786668

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High-Temperature Superconductivity by Victor Dmitrievich Lakhno Pdf

High temperature superconducting theory drew controversy after the discovery of superconductors at close to room temperatures. However, a consistent microscopic theory of HT superconductivity based on bipolaron mechanism leads to a better understanding of microscopic and macroscopic description. By presenting aspects of superconductivity now joined in a strict theory rather than separate models this work is especially useful for graduate students.

The Physical Chemistry of Biopolymer Solutions

Robert F. Steiner,Louise Garone
The Physical Chemistry of Biopolymer Solutions Book PDF

Author : Robert F. Steiner,Louise Garone
Publisher : World Scientific
Page : 254 pages
File Size : 53,8 Mb
Release : 1991
Category : Science
ISBN : 9810204523

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The Physical Chemistry of Biopolymer Solutions by Robert F. Steiner,Louise Garone Pdf

The book is concerned with the application of physical techniques to the study of the structure and interactions of biopolymers. The treatment is confined to those procedures applicable to solutions. The material has been tested on students in actual classes, thereby permitting the elimination of ambiguities and potential points of difficulty. Stress has been placed upon lucidity of treatment, and difficult steps in derivations have been explained. The mathematical exposition has been made as clear and simple as feasible. Examples of actual data are given.

Energy Transfer Dynamics in Biomaterial Systems

Irene Burghardt,V. May,David A. Micha,E. R. Bittner
Energy Transfer Dynamics in Biomaterial Systems Book PDF

Author : Irene Burghardt,V. May,David A. Micha,E. R. Bittner
Publisher : Springer Science & Business Media
Page : 476 pages
File Size : 49,5 Mb
Release : 2009-09-22
Category : Science
ISBN : 9783642023064

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Energy Transfer Dynamics in Biomaterial Systems by Irene Burghardt,V. May,David A. Micha,E. R. Bittner Pdf

The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today’s grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature’s 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.

NanoBioTechnology

Oded Shoseyov,Ilan Levy
NanoBioTechnology Book PDF

Author : Oded Shoseyov,Ilan Levy
Publisher : Springer Science & Business Media
Page : 478 pages
File Size : 54,9 Mb
Release : 2008-02-07
Category : Science
ISBN : 9781597452182

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NanoBioTechnology by Oded Shoseyov,Ilan Levy Pdf

NanoBiotechnology is a groundbreaking text investigating the recent advances and future direction of nanobiotechnology. It will assist scientists and students in learning the fundamentals and cutting-edge nature of this new and emerging science. Focusing on materials and building blocks for nanotechnology, leading scientists from around the world share their knowledge and expertise in this authoritative volume.

Nanobioelectronics - for Electronics, Biology, and Medicine

Andreas Offenhäusser,Ross Rinaldi
Nanobioelectronics for Electronics Biology and Medicine Book PDF

Author : Andreas Offenhäusser,Ross Rinaldi
Publisher : Springer Science & Business Media
Page : 335 pages
File Size : 52,8 Mb
Release : 2009-03-15
Category : Technology & Engineering
ISBN : 9780387094595

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Nanobioelectronics - for Electronics, Biology, and Medicine by Andreas Offenhäusser,Ross Rinaldi Pdf

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.

Charge Migration in DNA

Tapash Chakraborty
Charge Migration in DNA Book PDF

Author : Tapash Chakraborty
Publisher : Springer Science & Business Media
Page : 301 pages
File Size : 42,5 Mb
Release : 2007-08-15
Category : Science
ISBN : 9783540724940

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Charge Migration in DNA by Tapash Chakraborty Pdf

Charge migration through DNA has been the focus of considerable interest in recent years. This book presents contributions from an international team of researchers active in this field. It contains a wide range of topics that includes the mathematical background of the quantum processes involved, the role of charge transfer in DNA radiation damage, a new approach to DNA sequencing, DNA photonics, and many others.

DNA Engineering

Kenji Mizoguchi,Hirokazu Sakamoto
DNA Engineering Book PDF

Author : Kenji Mizoguchi,Hirokazu Sakamoto
Publisher : CRC Press
Page : 366 pages
File Size : 41,7 Mb
Release : 2016-10-14
Category : Medical
ISBN : 9781315341200

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DNA Engineering by Kenji Mizoguchi,Hirokazu Sakamoto Pdf

This book presents basic information about DNA, along with comprehensive theoretical introduction to DNA. It discusses recent developments in divalent-metal-ion inserted M-DNA complex, which gives rise to the possibility of DNA application to electronic functionality. Further, the book describes three examples of applications: optical and electrical materials, electronic devices such as bioTFT memory and color-tunable light-emitting diodes, and biofuel cell application with use of proton conduction in DNA.