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10 produkter

Modern Methods for Theoretical Physical Chemistry of Biopolymers
AvShigenori Tanaka,James P. Lewism. fl.
E-bok
Engelska, 2011
3 189 kr
Läs direkt efter köp
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
Modern Methods for Theoretical Physical Chemistry of Biopolymers
AvEvgeni Starikov,James P. Lewism. fl.
Inbunden, Engelska, 2006
2 554 kr
Skickas inom 10-15 vardagar
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
Del 1094 - ACS Symposium Series
Advances in Quantum Monte Carlo
AvTANAKA,Shigenori Tanakam. fl.
Inbunden, Engelska, 2013
2 660 kr
Skickas inom 5-8 vardagar
The chapters in this monograph are contributions from the Advances in Quantum Monte Carlo symposium held at Pacifichem 2010, International Chemical Congress of Pacific Basin Societies. The symposium was dedicated to celebrate the career of James B. Anderson, a notable researcher in the field.Quantum Monte Carlo provides an ab initio solution to the Schroedinger equation by performing a random walk through configuration space in imaginary time. Benchmark calculations suggest that its most commonly-used variant, "fixed-node" diffusion Monte Carlo, estimates energies with an accuracy comparable to that of high-level coupled-cluster calculations. These two methods, each having advantages and disadvantages, are complementary "gold-standards" of quantum chemistry.There are challenges facing researchers in the field, several of which are addressed in the chapters in this monograph. These include improving the accuracy and precision of quantum Monte Carlo calculations; understanding the exchange nodes and utilizing the simulated electron distribution; extending the method to large and/or experimentally-challenging systems; and developing hybrid molecular mechanics/dynamics and Monte Carlo algorithms.
Entropy-Enthalpy Compensation
Finding a Methodological Common Denominator through Probability, Statistics, and Physics
AvShigenori Tanaka,Bengt NordA(c)nm. fl.
E-bok
PDF, Engelska, 2020
1 965 kr
Läs direkt efter köp
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.
Entropy-Enthalpy Compensation
Finding a Methodological Common Denominator through Probability, Statistics, and Physics
AvShigenori Tanaka,Bengt NordA(c)nm. fl.
E-bok
Engelska, 2020
1 965 kr
Läs direkt efter köp
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.
Recent Advances of the Fragment Molecular Orbital Method
Enhanced Performance and Applicability
AvYuji Mochizuki,Shigenori Tanakam. fl.
Inbunden, Engelska, 2021
1 702 kr
Skickas inom 10-15 vardagar
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 FMOand 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.
Recent Advances of the Fragment Molecular Orbital Method
Enhanced Performance and Applicability
AvKaori Fukuzawa,Shigenori Tanakam. fl.
E-bok
Engelska, 2021
2 127 kr
Läs direkt efter köp
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 FMOand 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.
Recent Advances of the Fragment Molecular Orbital Method
Enhanced Performance and Applicability
AvYuji Mochizuki,Shigenori Tanakam. fl.
Häftad, Engelska, 2022
1 702 kr
Skickas inom 10-15 vardagar
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 FMOand 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.
Entropy-Enthalpy Compensation
Finding a Methodological Common Denominator through Probability, Statistics, and Physics
AvEvgeni Starikov,Bengt Nordénm. fl.
Inbunden, Engelska, 2020
1 668 kr
Skickas inom 10-15 vardagar
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.
Del 2 - RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY
RECENT ADVANCES IN QUANTUM MONTE CARLO METHODS - PART II
AvLESTER WILLIAM A,William A Lesterm. fl.
Inbunden, Engelska, 2002
1 893 kr
Tillfälligt slut
This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.

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Shigenori Tanaka – författare

Modern Methods for Theoretical Physical Chemistry of Biopolymers

Modern Methods for Theoretical Physical Chemistry of Biopolymers

Advances in Quantum Monte Carlo

Entropy-Enthalpy Compensation

Entropy-Enthalpy Compensation

Recent Advances of the Fragment Molecular Orbital Method

Recent Advances of the Fragment Molecular Orbital Method

Recent Advances of the Fragment Molecular Orbital Method

Entropy-Enthalpy Compensation

RECENT ADVANCES IN QUANTUM MONTE CARLO METHODS - PART II

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