Free Energy Computations PDF Download
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Author | : Tony Lelivre |
Publisher | : World Scientific |
Total Pages | : 471 |
Release | : 2010 |
Genre | : Science |
ISBN | : 1848162480 |
Download Free Energy Computations Book in PDF, ePub and Kindle
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 | : Christophe Chipot |
Publisher | : Springer Science & Business Media |
Total Pages | : 528 |
Release | : 2007-01-08 |
Genre | : Language Arts & Disciplines |
ISBN | : 3540384472 |
Download Free Energy Calculations Book in PDF, ePub and Kindle
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 | : M. Rami Reddy |
Publisher | : Springer Science & Business Media |
Total Pages | : 420 |
Release | : 2001-12-31 |
Genre | : Medical |
ISBN | : 9780306466762 |
Download Free Energy Calculations in Rational Drug Design Book in PDF, ePub and Kindle
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.
Author | : Abby L. Parrill |
Publisher | : John Wiley & Sons |
Total Pages | : 570 |
Release | : 2015-04-27 |
Genre | : Science |
ISBN | : 1118407776 |
Download Reviews in Computational Chemistry, Volume 28 Book in PDF, ePub and Kindle
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
Author | : Wolfhard Janke |
Publisher | : Springer Science & Business Media |
Total Pages | : 411 |
Release | : 2007-11-22 |
Genre | : Science |
ISBN | : 3540740252 |
Download Rugged Free Energy Landscapes Book in PDF, ePub and Kindle
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.
Author | : Kenneth M. Merz |
Publisher | : Cambridge University Press |
Total Pages | : 289 |
Release | : 2010-05-31 |
Genre | : Medical |
ISBN | : 0521887232 |
Download Drug Design Book in PDF, ePub and Kindle
This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.
Author | : Tony Lelivre |
Publisher | : World Scientific |
Total Pages | : 471 |
Release | : 2010 |
Genre | : Mathematics |
ISBN | : 1848162472 |
Download Free Energy Computations Book in PDF, ePub and Kindle
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 | : Gilbert Newton Lewis |
Publisher | : |
Total Pages | : 690 |
Release | : 1923 |
Genre | : Chemistry, Physical and theoretical |
ISBN | : |
Download Thermodynamics and the Free Energy of Chemical Substances Book in PDF, ePub and Kindle
The scope of thermodynamics. Definitions; the concept of equilibrium. Conventions and mathematical methods. Solutions. The first law of thermodynamics and the concept of energy. The fugacity. Application of the second law to solutions. The perfect solution. The laws of the dilute solution. Systems involving variables other than pressure, temperature and composition. A useful function, called the activity, and its application to solutions. Change of activity with the temperature, and the calculation of activity from freezing points. The standard change of free energy; the equilibrium constant. Solutions of electrolytes. The activity of strong electrolytes. The activity of electrolytes from freezing point data, and tables of activity coefficients. Activity coefficient in mixed electrolytes; the principle of the ionic strength; the activity of individual ions. The galvanic cell. Single potentials; standard electrode potentials of the elements. The third law of thermodynamics. The entropy of monatomic gases and a table of atomic entropies. Introduction to systematic free energy calculations: the free energy of elementary hydrogen and metallic hydrides. Oxygen and its compouns with hydrogen and with some metals. Chlorine and its compouns. Bromine and its compounds. Iodine and its compounds. Nitrogen compounds. Carbon and some of its compounds. Compounds of carbon and nitrogen. Table of free energies; and examples illustrating its use. Conversion table for mol fractions, mol ratios and molities. Some useful numerical factors. Coefficients employed in converting activity, equilibrium constant and free energy from one temperature to another. Publications by the authrs, pertaining to thermodynamics.
Author | : Kira A. Armacost |
Publisher | : |
Total Pages | : |
Release | : 2021 |
Genre | : Drug development |
ISBN | : 9780841298057 |
Download Free Energy Methods in Drug Discovery Book in PDF, ePub and Kindle
"This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions"--
Author | : Luca Monticelli |
Publisher | : Humana Press |
Total Pages | : 0 |
Release | : 2012-10-04 |
Genre | : Science |
ISBN | : 9781627030168 |
Download Biomolecular Simulations Book in PDF, ePub and Kindle
Over the past 40 years the field of molecular simulations has evolved from picosecond studies of isolated macromolecules in vacuum to studies of complex, chemically heterogeneous biological systems consisting of millions of atoms, with the simulation time scales spanning up to milliseconds. In Biomolecular Simulations: Methods and Protocols, expert researchers illustrate many of the methods commonly used in molecular modelling of biological systems, including methods for electronic structure calculations, classical molecular dynamics simulations and coarse-grained techniques. A selection of advanced techniques and recent methodological developments, which rarely find coverage in traditional textbooks, is also introduced. Written in the highly successful Methods in Molecular Biology series format, chapters include general introductions to well-established computational methodologies, applications to real-world biological systems, as well as practical tips and general protocols on carrying out biomolecular simulations. Special emphasis is placed on simulations of proteins, lipids, nucleic acids, and carbohydrates. Authoritative and practical, Biomolecular Simulations: Methods and Protocols seeks to aid scientists in further simulation studies of biological systems.