Free Energy Computations: A Mathematical Perspective

Free Energy Computations: A Mathematical Perspective PDF Author: Mathias Rousset
Publisher: World Scientific
ISBN: 1908978759
Category : Mathematics
Languages : en
Pages : 471

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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

Free Energy Computations: A Mathematical Perspective

Free Energy Computations: A Mathematical Perspective PDF 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

Computational Biophysics of Membrane Proteins

Computational Biophysics of Membrane Proteins PDF Author: Carmen Domene
Publisher: Royal Society of Chemistry
ISBN: 1782624902
Category : Science
Languages : en
Pages : 274

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Book Description
Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and computational biophysics.

Innovations in Biomolecular Modeling and Simulations

Innovations in Biomolecular Modeling and Simulations PDF Author: Tamar Schlick
Publisher: Royal Society of Chemistry
ISBN: 1849734615
Category : Biomolecules
Languages : en
Pages : 381

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Book Description
This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts.

Molecular Dynamics Simulation

Molecular Dynamics Simulation PDF Author: Giovanni Ciccotti
Publisher: MDPI
ISBN: 3906980650
Category : Science
Languages : en
Pages : 627

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Book Description
Printed Edition of the Special Issue Published in Entropy

Population-Based Optimization on Riemannian Manifolds

Population-Based Optimization on Riemannian Manifolds PDF Author: Robert Simon Fong
Publisher: Springer Nature
ISBN: 303104293X
Category : Technology & Engineering
Languages : en
Pages : 171

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Book Description
Manifold optimization is an emerging field of contemporary optimization that constructs efficient and robust algorithms by exploiting the specific geometrical structure of the search space. In our case the search space takes the form of a manifold. Manifold optimization methods mainly focus on adapting existing optimization methods from the usual “easy-to-deal-with” Euclidean search spaces to manifolds whose local geometry can be defined e.g. by a Riemannian structure. In this way the form of the adapted algorithms can stay unchanged. However, to accommodate the adaptation process, assumptions on the search space manifold often have to be made. In addition, the computations and estimations are confined by the local geometry. This book presents a framework for population-based optimization on Riemannian manifolds that overcomes both the constraints of locality and additional assumptions. Multi-modal, black-box manifold optimization problems on Riemannian manifolds can be tackled using zero-order stochastic optimization methods from a geometrical perspective, utilizing both the statistical geometry of the decision space and Riemannian geometry of the search space. This monograph presents in a self-contained manner both theoretical and empirical aspects of stochastic population-based optimization on abstract Riemannian manifolds.

Molecular Dynamics

Molecular Dynamics PDF Author: Ben Leimkuhler
Publisher: Springer
ISBN: 3319163752
Category : Mathematics
Languages : en
Pages : 461

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Book Description
This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method.

Mean Field Simulation for Monte Carlo Integration

Mean Field Simulation for Monte Carlo Integration PDF Author: Pierre Del Moral
Publisher: CRC Press
ISBN: 146650417X
Category : Mathematics
Languages : en
Pages : 624

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Book Description
This book presents the first comprehensive and modern mathematical treatment of these mean field particle models, including refined convergence analysis on nonlinear Markov chain models. It also covers applications related to parameter estimation in hidden Markov chain models, stochastic optimization, nonlinear filtering and multiple target tracking, stochastic optimization, calibration and uncertainty propagations in numerical codes, rare event simulation, financial mathematics, and free energy and quasi-invariant measures arising in computational physics and population biology.

Multiple Time Scale Dynamics

Multiple Time Scale Dynamics PDF Author: Christian Kuehn
Publisher: Springer
ISBN: 3319123165
Category : Mathematics
Languages : en
Pages : 816

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Book Description
This book provides an introduction to dynamical systems with multiple time scales. The approach it takes is to provide an overview of key areas, particularly topics that are less available in the introductory form. The broad range of topics included makes it accessible for students and researchers new to the field to gain a quick and thorough overview. The first of its kind, this book merges a wide variety of different mathematical techniques into a more unified framework. The book is highly illustrated with many examples and exercises and an extensive bibliography. The target audience of this book are senior undergraduates, graduate students as well as researchers interested in using the multiple time scale dynamics theory in nonlinear science, either from a theoretical or a mathematical modeling perspective.

Monte Carlo and Quasi-Monte Carlo Methods

Monte Carlo and Quasi-Monte Carlo Methods PDF Author: Aicke Hinrichs
Publisher: Springer Nature
ISBN: 3031597621
Category :
Languages : en
Pages : 657

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Book Description


Bayesian Statistics 9

Bayesian Statistics 9 PDF Author: José M. Bernardo
Publisher: Oxford University Press
ISBN: 0199694583
Category : Mathematics
Languages : en
Pages : 717

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Book Description
Bayesian statistics is a dynamic and fast-growing area of statistical research and the Valencia International Meetings provide the main forum for discussion. These resulting proceedings form an up-to-date collection of research.