#### Ilya Prigogine Computational Methods for Protein Folding

Since the first attempts to model proteins on a computer began almost thirty years ago, our understanding of protein structure and dynamics has dramatically increased. Spectroscopic measurement techniques continue to improve in resolution and sensitivity, allowing a wealth of information to be obtained with regard to the kinetics of protein folding and unfolding, and complementing the detailed structural picture of the folded state. Concurrently, algorithms, software, and computational hardware have progressed to the point where both structural and kinetic problems may be studied with a fair degree of realism. Despite these advances, many major challenges remain in understanding protein folding at both the conceptual and practical levels. Computational Methods for Protein Folding seeks to illuminate recent advances in computational modeling of protein folding in a way that will be useful to physicists, chemists, and chemical physicists. Covering a broad spectrum of computational methods and practices culled from a variety of research fields, the editors present a full range of models that, together, provide a thorough and current description of all aspects of protein folding. A valuable resource for both students and professionals in the field, the book will be of value both as a cutting-edge overview of existing information and as a catalyst for inspiring new studies. Computational Methods for Protein Folding is the 120th volume in the acclaimed series Advances in Chemical Physics, a compilation of scholarly works dedicated to the dissemination of contemporary advances in chemical physics, edited by Nobel Prize-winner Ilya Prigogine.

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Подробнее#### David Young Computational Chemistry

A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

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Подробнее#### Ilya Prigogine Advances in Chemical Physics

This volume in the prestigious Advances in Chemical Physics series, edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, provides general information about a wide variety of topics in chemical physics. Experts present comprehensive analyses of subjects of interest and encourage the expression of individual points of view. This approach to presenting an overview of a subject will both stimulate new research and serve as a personalized learning text for beginners in the field.

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Подробнее#### Ilya Prigogine Lasers, Molecules, and Methods

Based on a symposium on lasers, molecules, and methods held at the Los Alamos Center for Nonlinear Studies held in July 1986. Contributors present recent advances in theoretical and experimental research on a diversity of dynamical and optical phenomena resulting from the interactions of laser beams with molecules. They describe the predictive results of sophisticated mathematical models, the equipment involved in experiments, and reveal new insights into molecular structure and behavior.

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Подробнее#### Kobus Barnard Computational Methods for Integrating Vision and Language

#### Ilya Prigogine Advances in Chemical Physics

Volume 109 in the prestigious Advances in Chemical Physics Series, edited by Nobel Prize winner Ilya Prigogine, and renowned authority Stuart A. Rice, continues to report recent advances in every area of the discipline. Significant, up-to-date chapters by internationally recognized researchers present comprehensive analyses of subjects of interest and encourage the expression of individual points of view. This approach to presenting an overview of a subject will both stimulate new research and serve as a personalized learning text for beginners in the field.

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Подробнее#### Ilya Prigogine Advances in Liquid Crystals

Prigogine and Rice's highly acclaimed series, Advances in Chemical Physics, provides a forum for critical, authoritative reviews of current topics in every area of chemical physics. Edited by J.K. Vij, this volume focuses on recent advances in liquid crystals with significant, up-to-date chapters authored by internationally recognized researchers in the field.

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Подробнее#### Группа авторов Large-Scale Inverse Problems and Quantification of Uncertainty

This book focuses on computational methods for large-scale statistical inverse problems and provides an introduction to statistical Bayesian and frequentist methodologies. Recent research advances for approximation methods are discussed, along with Kalman filtering methods and optimization-based approaches to solving inverse problems. The aim is to cross-fertilize the perspectives of researchers in the areas of data assimilation, statistics, large-scale optimization, applied and computational mathematics, high performance computing, and cutting-edge applications. The solution to large-scale inverse problems critically depends on methods to reduce computational cost. Recent research approaches tackle this challenge in a variety of different ways. Many of the computational frameworks highlighted in this book build upon state-of-the-art methods for simulation of the forward problem, such as, fast Partial Differential Equation (PDE) solvers, reduced-order models and emulators of the forward problem, stochastic spectral approximations, and ensemble-based approximations, as well as exploiting the machinery for large-scale deterministic optimization through adjoint and other sensitivity analysis methods. Key Features: • Brings together the perspectives of researchers in areas of inverse problems and data assimilation. • Assesses the current state-of-the-art and identify needs and opportunities for future research. • Focuses on the computational methods used to analyze and simulate inverse problems. • Written by leading experts of inverse problems and uncertainty quantification. Graduate students and researchers working in statistics, mathematics and engineering will benefit from this book.

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Подробнее#### Группа авторов Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

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.

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Подробнее#### Ingvar Eidhammer Computational and Statistical Methods for Protein Quantification by Mass Spectrometry

The definitive introduction to data analysis in quantitative proteomics This book provides all the necessary knowledge about mass spectrometry based proteomics methods and computational and statistical approaches to pursue the planning, design and analysis of quantitative proteomics experiments. The author’s carefully constructed approach allows readers to easily make the transition into the field of quantitative proteomics. Through detailed descriptions of wet-lab methods, computational approaches and statistical tools, this book covers the full scope of a quantitative experiment, allowing readers to acquire new knowledge as well as acting as a useful reference work for more advanced readers. Computational and Statistical Methods for Protein Quantification by Mass Spectrometry: Introduces the use of mass spectrometry in protein quantification and how the bioinformatics challenges in this field can be solved using statistical methods and various software programs. Is illustrated by a large number of figures and examples as well as numerous exercises. Provides both clear and rigorous descriptions of methods and approaches. Is thoroughly indexed and cross-referenced, combining the strengths of a text book with the utility of a reference work. Features detailed discussions of both wet-lab approaches and statistical and computational methods. With clear and thorough descriptions of the various methods and approaches, this book is accessible to biologists, informaticians, and statisticians alike and is aimed at readers across the academic spectrum, from advanced undergraduate students to post doctorates entering the field.

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Подробнее#### Ilya Prigogine Advances in Chemical Physics

Advances in Chemical Physics, Volume 127 covers recent advances at the cutting edge of research relative to chemical physics. The series, Advances in Chemical Physics, provides a forum for critical, authoritative evaluations of advances in every area of the discipline.

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Подробнее#### Ilya Prigogine Modern Nonlinear Optics, Part 1

#### Ilya Prigogine Advances in Chemical Physics

This series provides the chemical physics community with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 111 continues to report recent advances with significant, up-to-date chapters by internationally-recognized researchers.

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Подробнее#### Ilya Prigogine Advances in Chemical Physics

This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 110 continues to report recent advances with important, up-to-date chapters contributed by internationally recognized researchers.

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Подробнее#### Ilya Prigogine Advances in Chemical Physics

This prestigious series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 112 continues to report on recent advances through significant, up-to-date chapters by internationally recognized researchers.

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Подробнее#### Ilya Prigogine Advances in Chemical Physics

This series provides chemical physics with a forum for critical, authoritative evaluations of advances in every are of the discipline. Volume 92 continues to report recent advances with a significant, up-to-date selection of papers by internationally recognized researchers.

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Подробнее#### Ilya Prigogine Advances in Chemical Physics

#### Ilya Prigogine Monte Carlo Methods in Chemical Physics

In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: «Variational» QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman

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Подробнее#### Frank Jensen Introduction to Computational Chemistry

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: * Polarizable force fields * Tight-binding DFT * More extensive DFT functionals, excited states and time dependent molecular properties * Accelerated Molecular Dynamics methods * Tensor decomposition methods * Cluster analysis * Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

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