Fragments Of Molecules

Author : Mark S. Gordon
Publisher : John Wiley & Sons
Page : 376 pages
File Size : 48,6 Mb
Release : 2017-08-04
Category : Science
ISBN : 9781119129264

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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems by Mark S. Gordon Pdf

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

Author : Marina A. Petrukhina,Lawrence T. Scott
Publisher : John Wiley & Sons
Page : 432 pages
File Size : 40,9 Mb
Release : 2011-11-01
Category : Science
ISBN : 1118011252

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Fragments of Fullerenes and Carbon Nanotubes by Marina A. Petrukhina,Lawrence T. Scott Pdf

This book is the first of its kind to reflect upon the intense and rapidly growing interest in open geodesic polyaromatic molecules, specifically focusing on their synthesis and reactivity in metal binding reactions. The book broadly covers all aspects related to the fullerene fragment chemistry: current synthetic techniques, description of the available members of this new family (which has grown to more than two dozens members, with none being available commercially), molecular geometry and trends in the solid state packing, as well as extensions into physical properties and new buckybowl-based molecules and materials. It covers fundamental research related to a new class of hydrocarbons, namely open geodesic polyarenes that map onto the surfaces of fullerenes (and referred to as fullerene fragments or buckybowls.

Author : Timothy Andrew Barckholtz
Publisher : Unknown
Page : 482 pages
File Size : 49,8 Mb
Release : 1998
Category : Molecules
ISBN : MINN:31951D025452059

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Fragments of Molecules by Timothy Andrew Barckholtz Pdf

Author : Dmitri Fedorov,Kazuo Kitaura
Publisher : CRC Press
Page : 304 pages
File Size : 40,6 Mb
Release : 2009-05-14
Category : Science
ISBN : 9781420078497

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The Fragment Molecular Orbital Method by Dmitri Fedorov,Kazuo Kitaura Pdf

Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie

Author : Edward R. Zartler,Michael Shapiro
Publisher : John Wiley & Sons
Page : 296 pages
File Size : 55,5 Mb
Release : 2008-11-20
Category : Science
ISBN : 9780470721568

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Fragment-Based Drug Discovery by Edward R. Zartler,Michael Shapiro Pdf

Fragment-based drug discovery (FBDD) is a new paradigm in drug discovery that utilizes very small molecules - fragments of larger molecules. It is a faster, cheaper, smarter way to do drug discovery, as shown by the number of pharmaceutical companies that have embraced this approach and the biotechnology companies who use fragments as their sole source of drug discovery. Fragment-Based Drug Discovery: A Practical Approach is a guide to the techniques and practice of using fragments in drug screening. The emphasis is on practical guidance, with procedures, case studies, practical tips, and contributions from industry. Topics covered include: an introduction to fragment based drug discovery, why using fragments is a more efficient process than predominant models, and what it means to have a successful FBDD effort. setting up an FBDD project library building and production NMR in fragment screening and follow up application of protein-ligand NOE matching to the rapid evaluation of fragment binding poses target immobilized NMR screening: validation and extension to membrane proteins in situ fragment-based medicinal chemistry: screening by mass spectrometry computational approaches to fragment and substructure discovery and evaluation virtual fragment scanning: current trends, applications and web based tools fragment-based lead discovery using covalent capture methods case study from industry: the identification of high affinity beta-secretase inhibitors using fragment-based lead generation With contributions from industry experts who have successfully set up an industrial fragment-based research program, Fragment-Based Drug Discovery: A Practical Approach offers essential advice to anyone embarking on drug discovery using fragments and those looking for a new approach to screening for drugs.

Author : Steven Howard,Chris Abell
Publisher : Royal Society of Chemistry
Page : 314 pages
File Size : 43,7 Mb
Release : 2015-07-03
Category : Medical
ISBN : 9781849739085

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Fragment-Based Drug Discovery by Steven Howard,Chris Abell Pdf

Fragment-based drug discovery is a rapidly evolving area of research, which has recently seen new applications in areas such as epigenetics, GPCRs and the identification of novel allosteric binding pockets. The first fragment-derived drug was recently approved for the treatment of melanoma. It is hoped that this approval is just the beginning of the many drugs yet to be discovered using this fascinating technique. This book is written from a Chemist's perspective and comprehensively assesses the impact of fragment-based drug discovery on a wide variety of areas of medicinal chemistry. It will prove to be an invaluable resource for medicinal chemists working in academia and industry, as well as anyone interested in novel drug discovery techniques.

Author : John Tyndall
Publisher : BoD – Books on Demand
Page : 545 pages
File Size : 40,7 Mb
Release : 2023-05-01
Category : Fiction
ISBN : 9783382188689

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Fragments of Science by John Tyndall Pdf

Reprint of the original, first published in 1872. The publishing house Anatiposi publishes historical books as reprints. Due to their age, these books may have missing pages or inferior quality. Our aim is to preserve these books and make them available to the public so that they do not get lost.

Author : Wolfgang Jahnke,Daniel A. Erlanson
Publisher : John Wiley & Sons
Page : 391 pages
File Size : 50,9 Mb
Release : 2006-12-13
Category : Science
ISBN : 9783527608607

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Fragment-based Approaches in Drug Discovery by Wolfgang Jahnke,Daniel A. Erlanson Pdf

This first systematic summary of the impact of fragment-based approaches on the drug development process provides essential information that was previously unavailable. Adopting a practice-oriented approach, this represents a book by professionals for professionals, tailor-made for drug developers in the pharma and biotech sector who need to keep up-to-date on the latest technologies and strategies in pharmaceutical ligand design. The book is clearly divided into three sections on ligand design, spectroscopic techniques, and screening and drug discovery, backed by numerous case studies.

Author : Daniel A. Erlanson,Wolfgang Jahnke
Publisher : John Wiley & Sons
Page : 524 pages
File Size : 53,8 Mb
Release : 2016-02-23
Category : Medical
ISBN : 9783527337750

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Fragment-based Drug Discovery by Daniel A. Erlanson,Wolfgang Jahnke Pdf

From its origins as a niche technique more than 15 years ago, fragment-based approaches have become a major tool for drug and ligand discovery, often yielding results where other methods have failed. Written by the pioneers in the field, this book provides a comprehensive overview of current methods and applications of fragment-based discovery, as well as an outlook on where the field is headed. The first part discusses basic considerations of when to use fragment-based methods, how to select targets, and how to build libraries in the chemical fragment space. The second part describes established, novel and emerging methods for fragment screening, including empirical as well as computational approaches. Special cases of fragment-based screening, e. g. for complex target systems and for covalent inhibitors are also discussed. The third part presents several case studies from recent and on-going drug discovery projects for a variety of target classes, from kinases and phosphatases to targeting protein-protein interaction and epigenetic targets.

Author : Anthony E. Klon
Publisher : Unknown
Page : 230 pages
File Size : 49,8 Mb
Release : 2015
Category : Biomedicine
ISBN : 1493924869

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Fragment-Based Methods in Drug Discovery by Anthony E. Klon Pdf

Annotation This volume covers the techniques necessary for a successful fragment-based drug design project, beginning from defining the problem in terms of preparing the protein model, identifying potential binding sites, and the consideration of various candidate fragments for simulation. The second part discusses the technical aspects that various methods have used to simulate fragment binding to a target protein by using Monte Carlo, molecular dynamics, and docking algorithms. After simulations, fragments are assembled into molecules using a variety of approaches, which are explored next. A discussion of design strategies and consideration of drug-like properties is included as part of the design process at this stage. Finally, several examples of successful fragment-based drug design projects are presented. Written for the "Methods in Molecular Biology" series, this work contains the kind of detailed description and implementation advice to encourage success in the lab.Practical and cutting-edge, "Fragment-Based Methodsin Drug Discovery" takes into account the great accomplishments in the field to provide an ideal guide for researchers continuing to investigate this exciting area of pharmacological study."

Author : Bruce Alberts
Publisher : Unknown
Page : 0 pages
File Size : 54,7 Mb
Release : 2002
Category : Cytology
ISBN : 0815332181

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Molecular Biology of The Cell by Bruce Alberts Pdf

Author : Anonim
Publisher : Unknown
Page : 128 pages
File Size : 40,7 Mb
Release : 2020
Category : Electronic
ISBN : 0815394756

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FRAGMENT MOLECULAR ORBITAL METHOD by Anonim Pdf

Author : Kirsten Schnorr
Publisher : Springer
Page : 191 pages
File Size : 50,9 Mb
Release : 2014-12-29
Category : Science
ISBN : 9783319121390

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XUV Pump-Probe Experiments on Diatomic Molecules by Kirsten Schnorr Pdf

This book explores the relaxation dynamics of inner-valence-ionized diatomic molecules on the basis of extreme-ultraviolet pump-probe experiments performed at the free-electron laser (FEL) in Hamburg. Firstly, the electron rearrangement dynamics in dissociating multiply charged iodine molecules is studied in an experiment that made it possible to access charge transfer in a thus far unexplored quasimolecular regime relevant for plasma and chemistry applications of the FEL. Secondly the lifetime of an efficient non-radiative relaxation process that occurs in weakly bound systems is measured directly for the first time in a neon dimer (Ne2). Interatomic Coulombic decay (ICD) has been identified as the dominant decay mechanism in inner-valence-ionized or excited van-der-Waals and hydrogen bonded systems, the latter being ubiquitous in all biomolecules. The role of ICD in DNA damage thus demands further investigation, e.g. with regard to applications like radiation therapy.

Author : Alfred Pühler,Kenneth N. Timmis
Publisher : Springer Science & Business Media
Page : 353 pages
File Size : 55,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642693052

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Advanced Molecular Genetics by Alfred Pühler,Kenneth N. Timmis Pdf

The development of powerful new techniques and refmements of tech niques in molecular genetics in recent years, and the surge in interest in biotechnology based on genetic methods, have heralded a new golden age in molecular genetics, and stimulated in diverse disciplines much interest in the technologies themselves and their potential uses in basic and applied biomedical sciences. Although some excellent specialist laboratory manuals (especially the Cold Spring Harbor Laboratory manuals by I. H. Miller; R. W. Davies et al. ; and T. Maniatis et al. ) on certain chapters of molecular genetics exist, no general text that covers a broad spectrum of the sub ject has thus far been published. The purpose of this manual is to pre sent most, though of necessity not all of the important methods of molecular genetics, in a series of simple experiments, many of which can be readily accomplished by the microbiologist, biochemist or biotechnologist that has had only limited exposure to genetics. The remainder of the experiments require either greater familiarity with the subject, or guidance by someone with such experience. The book should, therefore, not only enable individuals to acquire new proce dures for ongoing projects, but also serve as a basis for the teaching of molecular genetic techniques in formal predoctoral and postdoctoral laboratory courses.

Author : Sergii Babichev,Volodymyr Lytvynenko
Publisher : Springer Nature
Page : 805 pages
File Size : 50,5 Mb
Release : 2021-07-22
Category : Technology & Engineering
ISBN : 9783030820145

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Lecture Notes in Computational Intelligence and Decision Making by Sergii Babichev,Volodymyr Lytvynenko Pdf

This book is devoted to current problems of artificial and computational intelligence including decision-making systems. Collecting, analysis, and processing information are the current directions of modern computer science. Development of new modern information and computer technologies for data analysis and processing in various fields of data mining and machine learning creates the conditions for increasing effectiveness of the information processing by both the decrease of time and the increase of accuracy of the data processing. The book contains of 54 science papers which include the results of research concerning the current directions in the fields of data mining, machine learning, and decision making. The papers are divided in terms of their topic into three sections. The first section "Analysis and Modeling of Complex Systems and Processes" contains of 26 papers, and the second section "Theoretical and Applied Aspects of Decision-Making Systems" contains of 13 papers. There are 15 papers in the third section "Computational Intelligence and Inductive Modeling". The book is focused to scientists and developers in the fields of data mining, machine learning and decision-making systems.