Free Energy Computations PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Free Energy Computations PDF full book. Access full book title Free Energy Computations by Tony Lelivre. Download full books in PDF and EPUB format.
Author: Tony Lelivre
Publisher: World Scientific
ISBN: 1848162472
Category : Mathematics
Languages : en
Pages : 471
Get Book Here
Book Description
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.
Author: Tony Lelivre
Publisher: World Scientific
ISBN: 1848162472
Category : Mathematics
Languages : en
Pages : 471
Get Book Here
Book Description
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.
Author: Mathias Rousset
Publisher: World Scientific
ISBN: 1908978759
Category : Mathematics
Languages : en
Pages : 471
Get Book Here
Book Description
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics./a
Author: Carmen Domene
Publisher: Royal Society of Chemistry
ISBN: 1782624902
Category : Science
Languages : en
Pages : 274
Get Book Here
Book Description
Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and computational biophysics.
Author: Avi Wigderson
Publisher: Princeton University Press
ISBN: 0691189137
Category : Computers
Languages : en
Pages : 434
Get Book Here
Book Description
From the winner of the Turing Award and the Abel Prize, an introduction to computational complexity theory, its connections and interactions with mathematics, and its central role in the natural and social sciences, technology, and philosophy Mathematics and Computation provides a broad, conceptual overview of computational complexity theory—the mathematical study of efficient computation. With important practical applications to computer science and industry, computational complexity theory has evolved into a highly interdisciplinary field, with strong links to most mathematical areas and to a growing number of scientific endeavors. Avi Wigderson takes a sweeping survey of complexity theory, emphasizing the field’s insights and challenges. He explains the ideas and motivations leading to key models, notions, and results. In particular, he looks at algorithms and complexity, computations and proofs, randomness and interaction, quantum and arithmetic computation, and cryptography and learning, all as parts of a cohesive whole with numerous cross-influences. Wigderson illustrates the immense breadth of the field, its beauty and richness, and its diverse and growing interactions with other areas of mathematics. He ends with a comprehensive look at the theory of computation, its methodology and aspirations, and the unique and fundamental ways in which it has shaped and will further shape science, technology, and society. For further reading, an extensive bibliography is provided for all topics covered. Mathematics and Computation is useful for undergraduate and graduate students in mathematics, computer science, and related fields, as well as researchers and teachers in these fields. Many parts require little background, and serve as an invitation to newcomers seeking an introduction to the theory of computation. Comprehensive coverage of computational complexity theory, and beyond High-level, intuitive exposition, which brings conceptual clarity to this central and dynamic scientific discipline Historical accounts of the evolution and motivations of central concepts and models A broad view of the theory of computation's influence on science, technology, and society Extensive bibliography
Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384472
Category : Language Arts & Disciplines
Languages : en
Pages : 528
Get Book Here
Book Description
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
Author: Marc Mézard
Publisher: Oxford University Press
ISBN: 019857083X
Category : Computers
Languages : en
Pages : 584
Get Book Here
Book Description
A very active field of research is emerging at the frontier of statistical physics, theoretical computer science/discrete mathematics, and coding/information theory. This book sets up a common language and pool of concepts, accessible to students and researchers from each of these fields.
Author: Kira A. Armacost
Publisher:
ISBN: 9780841298057
Category : Drug development
Languages : en
Pages :
Get Book Here
Book Description
"This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions"--
Author: John A. Hertz
Publisher: CRC Press
ISBN: 0429968213
Category : Science
Languages : en
Pages : 352
Get Book Here
Book Description
Comprehensive introduction to the neural network models currently under intensive study for computational applications. It also provides coverage of neural network applications in a variety of problems of both theoretical and practical interest.
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Category : Science
Languages : en
Pages : 624
Get Book Here
Book Description
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author: William J. Cook
Publisher: Princeton University Press
ISBN: 0691163529
Category : Mathematics
Languages : en
Pages : 244
Get Book Here
Book Description
The story of one of the greatest unsolved problems in mathematics What is the shortest possible route for a traveling salesman seeking to visit each city on a list exactly once and return to his city of origin? It sounds simple enough, yet the traveling salesman problem is one of the most intensely studied puzzles in applied mathematics—and it has defied solution to this day. In this book, William Cook takes readers on a mathematical excursion, picking up the salesman's trail in the 1800s when Irish mathematician W. R. Hamilton first defined the problem, and venturing to the furthest limits of today’s state-of-the-art attempts to solve it. He also explores its many important applications, from genome sequencing and designing computer processors to arranging music and hunting for planets. In Pursuit of the Traveling Salesman travels to the very threshold of our understanding about the nature of complexity, and challenges you yourself to discover the solution to this captivating mathematical problem.
