Free Energy Calculations

Free Energy Calculations

PDF Free Energy Calculations Download

  • Author: Christophe Chipot
  • Publisher: Springer Science & Business Media
  • ISBN: 3540384472
  • Category : Language Arts & Disciplines
  • Languages : en
  • Pages : 528

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

Free Energy Computations

PDF Free Energy Computations Download

  • Author: Tony LeliŠvre
  • Publisher: World Scientific
  • ISBN: 1848162472
  • Category : Mathematics
  • Languages : en
  • Pages : 471

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.


Reviews in Computational Chemistry, Volume 28

Reviews in Computational Chemistry, Volume 28

PDF Reviews in Computational Chemistry, Volume 28 Download

  • Author: Abby L. Parrill
  • Publisher: John Wiley & Sons
  • ISBN: 1118407776
  • Category : Science
  • Languages : en
  • Pages : 570

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


Free Energy Calculations

Free Energy Calculations

PDF Free Energy Calculations Download

  • Author: Christophe Chipot
  • Publisher: Springer Science & Business Media
  • ISBN: 3540384480
  • Category : Science
  • Languages : en
  • Pages : 518

This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.


Free Energy Computations

Free Energy Computations

PDF Free Energy Computations Download

  • Author: Tony LeliŠvre
  • Publisher: World Scientific
  • ISBN: 1848162480
  • Category : Science
  • Languages : en
  • Pages : 471

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.


Reviews in Computational Chemistry

Reviews in Computational Chemistry

PDF Reviews in Computational Chemistry Download

  • Author: Kenny B. Lipkowitz
  • Publisher: Wiley-VCH Verlag GmbH
  • ISBN: 9781560819158
  • Category : Chemistry
  • Languages : en
  • Pages : 414

This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.


Thermodynamics and the Free Energy of Chemical Substances

Thermodynamics and the Free Energy of Chemical Substances

PDF Thermodynamics and the Free Energy of Chemical Substances Download

  • Author: Gilbert Newton Lewis
  • Publisher:
  • ISBN:
  • Category : Chemistry, Physical and theoretical
  • Languages : en
  • Pages : 690

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.


Free Energy Methods in Drug Discovery

Free Energy Methods in Drug Discovery

PDF Free Energy Methods in Drug Discovery Download

  • Author: Kira A. Armacost
  • Publisher:
  • ISBN: 9780841298064
  • Category : Drug development
  • Languages : en
  • Pages :

"This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions"--


Molecular Modeling of Proteins

Molecular Modeling of Proteins

PDF Molecular Modeling of Proteins Download

  • Author: Andreas Kukol
  • Publisher: Humana Press
  • ISBN: 9781493954919
  • Category : Science
  • Languages : en
  • Pages : 474

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.


Computational Drug Discovery and Design

Computational Drug Discovery and Design

PDF Computational Drug Discovery and Design Download

  • Author: Mohini Gore
  • Publisher: Springer Nature
  • ISBN: 1071634410
  • Category : Medical
  • Languages : en
  • Pages : 357

This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.