Free Energy Calculations
Title | Free Energy Calculations PDF eBook |
Author | Christophe Chipot |
Publisher | Springer Science & Business Media |
Pages | 528 |
Release | 2007-01-08 |
Genre | Language Arts & Disciplines |
ISBN | 3540384472 |
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.
Free Energy Computations
Title | Free Energy Computations PDF eBook |
Author | Tony Lelivre |
Publisher | World Scientific |
Pages | 471 |
Release | 2010 |
Genre | Science |
ISBN | 1848162480 |
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.
Free Energy Computations: A Mathematical Perspective
Title | Free Energy Computations: A Mathematical Perspective PDF eBook |
Author | Mathias Rousset |
Publisher | World Scientific |
Pages | 471 |
Release | 2010-06-10 |
Genre | Mathematics |
ISBN | 1908978759 |
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 Calculations in Rational Drug Design
Title | Free Energy Calculations in Rational Drug Design PDF eBook |
Author | M. Rami Reddy |
Publisher | Springer Science & Business Media |
Pages | 420 |
Release | 2001-12-31 |
Genre | Medical |
ISBN | 9780306466762 |
Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.
Reviews in Computational Chemistry, Volume 28
Title | Reviews in Computational Chemistry, Volume 28 PDF eBook |
Author | Abby L. Parrill |
Publisher | John Wiley & Sons |
Pages | 570 |
Release | 2015-04-27 |
Genre | Science |
ISBN | 1118407776 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces
Rugged Free Energy Landscapes
Title | Rugged Free Energy Landscapes PDF eBook |
Author | Wolfhard Janke |
Publisher | Springer Science & Business Media |
Pages | 411 |
Release | 2007-11-22 |
Genre | Science |
ISBN | 3540740252 |
This collection of lectures and tutorial reviews focuses on the common computational approaches in use to unravel the static and dynamical behaviour of complex physical systems at the interface of physics, chemistry and biology. Prominent consideration is given to rugged free-energy landscapes. The authors aim to provide a common basis and technical language for the (computational) technology transfer between the fields and systems considered.
Molecular Modeling of Proteins
Title | Molecular Modeling of Proteins PDF eBook |
Author | Andreas Kukol |
Publisher | Humana Press |
Pages | 474 |
Release | 2017-04-30 |
Genre | Science |
ISBN | 9781493954919 |
Molecular Modeling of Proteins, Second Edition provides a theoretical background of various methods available and enables non-specialists to apply methods to their problems by including updated chapters and new material not covered in the first edition. This detailed volume opens by featuring classical and advanced simulation methods as well as methods to set-up complex systems such as lipid membranes and membrane proteins and continues with chapters devoted to the simulation and analysis of conformational changes of proteins, computational methods for protein structure prediction, usage of experimental data in combination with computational techniques, as well as protein-ligand interactions, which are relevant in the drug design process. Written for the highly successful Methods in Molecular Biology series, chapters include thorough introductions, step-by-step instructions and notes on troubleshooting and avoiding common pitfalls. Update-to-date and authoritative, Molecular Modeling of Proteins, Second Edition aims to aid researchers in the physical, chemical and biosciences interested in utilizing this powerful technology.