Free Energy Calculations In Rational Drug Design
DOWNLOAD
Download Free Energy Calculations In Rational Drug Design PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Free Energy Calculations In Rational Drug Design book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Free Energy Calculations In Rational Drug Design
DOWNLOAD
Author : M. Rami Reddy
language : en
Publisher: Springer Science & Business Media
Release Date : 2001-12-31
Free Energy Calculations In Rational Drug Design written by M. Rami Reddy and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-12-31 with Medical categories.
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.
Drug Design
DOWNLOAD
Author : Kenneth M. Merz
language : en
Publisher: Cambridge University Press
Release Date : 2010-05-31
Drug Design written by Kenneth M. Merz and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-05-31 with Medical categories.
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.
Computer Aided Drug Design
DOWNLOAD
Author : Joseph Kaus
language : en
Publisher:
Release Date : 2015
Computer Aided Drug Design written by Joseph Kaus and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Computational tools are useful for studying biological systems with an atomistic level of detail. The focus of this work is to develop and apply methods for the accurate and efficient prediction of the binding free energy between receptors and small molecules. These computational tools may be useful during the rational development of novel pharmaceuticals and also for studying fundamental biological processes. In principle, an atomistic free energy calculation that uses an explicit representation of the solvent is one of the most rigorous methods available to determine the binding free energy between a small molecule and a target protein. In practice, inaccuracies in the force field, which models the interactions between all of the atoms in the system, or inadequate conformational sampling may cause the predicted results to differ from experiment. In this work, new methods were developed to improve conformational sampling during free energy calculations. These methods were applied to protein-ligand binding free energy calculations, and the results show significant improvement in the accuracy of the resulting free energy as a result of improved conformational sampling. These methods are complementary to one another; each may be applied depending the particular details of the system under study and combinations of these methods will be explored in future work. An alternative method that does not rely on explicit sampling of all relevant ligand conformations in a single simulation was also explored. The results suggest that this method is a possible alternative when the ligand conformations are known prior to running the simulation. A deficiency in the force field was also found, which was corrected by using a different charge model leading to improved agreement with experimental results. Free energy calculations were also used to investigate potential inhibitors of the bacterial enzyme Undecaprenyl Diphosphate Synthase, which may be useful in the development of a new antibiotic. This study combined free energy calculations with in silico predictions of molecular physical properties to guide the rational design of potential inhibitors of this enzyme. Thus, this work encompasses the development of new methods and an application of free energy calculations for computer aided drug design.
Simulation Based Free Energy Calculations And Drug Design
DOWNLOAD
Author : Randall J. Radmer
language : en
Publisher:
Release Date : 1996
Simulation Based Free Energy Calculations And Drug Design written by Randall J. Radmer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Drugs categories.
Computational Medicinal Chemistry For Drug Discovery
DOWNLOAD
Author : Patrick Bultinck
language : en
Publisher: CRC Press
Release Date : 2003-12-17
Computational Medicinal Chemistry For Drug Discovery written by Patrick Bultinck and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-12-17 with Science categories.
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Application Of Free Energy Calculations For Drug Design
DOWNLOAD
Author : Stephanie Beatrice Alexandrine Beer
language : en
Publisher:
Release Date : 2012
Application Of Free Energy Calculations For Drug Design written by Stephanie Beatrice Alexandrine Beer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
Free Energy Calculations
DOWNLOAD
Author : Christophe Chipot
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-01-08
Free Energy Calculations written by Christophe Chipot and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-01-08 with Language Arts & Disciplines categories.
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.
Rational Drug Design
DOWNLOAD
Author : Donald G. Truhlar
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Rational Drug Design written by Donald G. Truhlar and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.
Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.
Guidebook On Molecular Modeling In Drug Design
DOWNLOAD
Author : N. Claude Cohen
language : en
Publisher: Elsevier
Release Date : 1996-05-16
Guidebook On Molecular Modeling In Drug Design written by N. Claude Cohen and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-05-16 with Science categories.
Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of these structures with pharmacological reactions. Intended as an introductory guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this bookwill also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field. Molecular modeling is assuming an important role in the understanding of three-dimensional aspects in the specificity of drug-receptor interactions at the molecular level. This research area has become a well-established discipline in pharmaceutical research. It has created unprecedented opportunities in assisting medicinal chemists in the design of new therapeutic agents. Advances made in computer hardware and in theoretical medicinal chemistry have brought high-performance computing and graphics tools within reach of most academic and industrial laboratories, facilitating the development of useful approaches to rational drug design. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis of the molecular structure of biological molecules and drugs and the correlation of these structures with pharmacological actions. Intended as a guide for advanced students and professionals with an interest in computer-assisted modeling for drug design and discovery, this book will also be of interest to medicinal and organic chemists, pharmaceutical researchers, pharmacologists, and biochemists who want to gain further insight into this rapidly advancing field.
Drug Design
DOWNLOAD
Author : Kenneth M. Merz, Jr
language : en
Publisher: Cambridge University Press
Release Date : 2010-05-31
Drug Design written by Kenneth M. Merz, Jr and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-05-31 with Medical categories.
Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems.