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Author : Callum Dickson
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (16 download)
Download or read book In Silico Modelling of Membranes and Drug Membrane Interactions written by Callum Dickson and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Joachim K. Seydel
Publisher : Wiley-VCH
ISBN 13 : 3527616497
Total Pages : 367 pages
Book Rating : 4.5/5 (276 download)
Download or read book Drug-Membrane Interactions written by Joachim K. Seydel and published by Wiley-VCH. This book was released on 2009-07-10 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: Barrier, reservoir, target site - those are but some of the possible functions of biological lipid membranes in the complex interplay of drugs with the organism. A detailed knowledge of lipid membranes and of the various modes of drug-membrane interaction is therefore the prerequisite for a better understanding of drug action. Many of today's pharmaceuticals are amphiphilic or catamphiphilic, enabling them to interact with biological membranes. Crucial membrane properties are surveyed and techniques to elucidate drug-membrane interactions presented, including computer-aided predictions. Effects of membrane interaction on drug action and drug distribution are discussed, and numerous examples are given. This unique reference volume builds on the authors' long experience in the study of drug-membrane interaction. Recommended reading for everyone involved in pharmaceutical research.
Author : R. Pignatello
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128091762
Total Pages : 39 pages
Book Rating : 4.1/5 (28 download)
Download or read book Drug–biomembrane interaction studies written by R. Pignatello and published by Elsevier Inc. Chapters. This book was released on 2013-10-31 with total page 39 pages. Available in PDF, EPUB and Kindle. Book excerpt: This chapter will summarize recent information on cell membranes. Their structure, functions and the role of the various components are discussed, considering both their physiological tasks, such as mechanisms of drug internalization into cells, as well as membrane changes associated with or caused by particular disease states. Later chapters will discuss the possibility of testing biomembrane models to study their interaction with drugs and biological compounds.
Author : Minu Elizabeth Thomas
Publisher : Elsevier
ISBN 13 : 0323909965
Total Pages : 628 pages
Book Rating : 4.3/5 (239 download)
Download or read book In-Silico Approaches to Macromolecular Chemistry written by Minu Elizabeth Thomas and published by Elsevier. This book was released on 2023-02-28 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. Highlights in silico studies of both bio and synthetic macromolecules in one book Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Download or read book Development of High-throughput Technologies for the Study of Drug-membrane Interactions written by and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : S. Giatrellis
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128091835
Total Pages : 17 pages
Book Rating : 4.1/5 (28 download)
Download or read book Drug–biomembrane interaction studies written by S. Giatrellis and published by Elsevier Inc. Chapters. This book was released on 2013-10-31 with total page 17 pages. Available in PDF, EPUB and Kindle. Book excerpt: DSC is a non-invasive experimental technique, which, besides other numerous applications, has been extensively applied in investigating the thermodynamic properties of synthetic and biological membranes. The calorimetric profiles of phase transitions of self-organized lipid membranes can provide valuable information about membrane interactions with biomolecules, pharmaceutical agents, other membranes, etc. The scope of this chapter is to review specific applications of DSC in studying membrane– nucleic acid interactions, which have attracted scientific attention for their biological relevance, as well as for their potential for biotechnological and pharmaceutical advances.
Author : A. Wiśniewska-Becker
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128091770
Total Pages : 40 pages
Book Rating : 4.1/5 (28 download)
Download or read book Drug–biomembrane interaction studies written by A. Wiśniewska-Becker and published by Elsevier Inc. Chapters. This book was released on 2013-10-31 with total page 40 pages. Available in PDF, EPUB and Kindle. Book excerpt: Biological membranes consisting of two main components, lipids and proteins, have many important functions in cells. Membrane structure, physical and chemical properties of lipids and proteins, and interactions between them determine membrane functions such as the barrier separating a cell from its environment, selective transport, cell recognition, signalling and compartmentalization of cellular processes. To investigate membrane structure and dynamics, and the interactions between membrane components on a molecular level, simplified artificial models of biological membranes have been developed. Various biophysical techniques are used with these models to study membrane properties and their changes under different environmental factors. This chapter describes common membrane models and some of their applications. There are two groups of models: vesicular models (micelles, bicelles and liposomes) and planar ones (lipid monolayers, supported lipid bilayers, black lipid membranes). The advantages and disadvantages of both types are discussed as well as their usefulness for particular biophysical techniques.
Author : R. Pignatello
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128091789
Total Pages : 23 pages
Book Rating : 4.1/5 (28 download)
Download or read book Drug–biomembrane interaction studies written by R. Pignatello and published by Elsevier Inc. Chapters. This book was released on 2013-10-31 with total page 23 pages. Available in PDF, EPUB and Kindle. Book excerpt: DSC studies of the interaction between drugs or other biologically active compounds with biomembrane models has often been associated or integrated with other analytical methodologies. The information gained from various techniques can depict the different and complex elements that compose such interactions. This chapter will summarize some recent examples of successfully combining DSC with other physico-chemical methods, such as spectroscopy, chromatography, calorimetry, the Langmuir–Blodgett film technique and microscopy.
Author : J. M. Haile
Publisher : Wiley-Interscience
ISBN 13 : 9780471184393
Total Pages : 0 pages
Book Rating : 4.1/5 (843 download)
Download or read book Molecular Dynamics Simulation written by J. M. Haile and published by Wiley-Interscience. This book was released on 1997-03-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes
Author : A. Leitmannova Liu
Publisher : Elsevier
ISBN 13 : 0080461999
Total Pages : 371 pages
Book Rating : 4.0/5 (84 download)
Download or read book Advances in Planar Lipid Bilayers and Liposomes written by A. Leitmannova Liu and published by Elsevier. This book was released on 2006-04-25 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: The lipid bilayer is central to life, as all living organisms possess a lipid bilayer structure, thereby underlying the lipid bilayer principle of biomembranes. The lipid bilayer principle and its applications are the main theme of this new book series. This new series on bilayer lipid membranes (BLMs and liposomes) include invited chapters on a broad range of topics, from theoretical investigations, specific studies, experimental methods, to practical applications. Written for newcomers, experienced scientists, and those who are not familiar with these specific research areas, the Series covers all aspects of lipid bilayer investigations, both fundamental and applied. * Covers a broad range of topics ranging from theoretical research, specific studies, experimental methods, to practical applications * Authoritative timely reviews by experts in this field * Indispensable source of information for new scientists
Author : Tahani Ossman
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (128 download)
Download or read book Physical-chemical Understanding of Membrane Partitioning and Permeation at an Atomic Resolution written by Tahani Ossman and published by . This book was released on 2016 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The mechanism of interaction between drugs or any xenobiotic and membrane is one of thekey factors that affect its biological of action, and so its therapeutic activity. A thoroughrationalization of the relationship between the intrinsic properties of the xenobiotics and theirmechanism of interaction with membranes can now be assessed with atomistic details.Molecular dynamics (MD) is a powerful research tool to study xenobiotics-membraneinteractions, which can access time and space scales that are not simultaneously accessibleby experimental methods. Semi-quantitative molecular and thermodynamic descriptions ofthese interactions can be provided using in silico model of lipid bilayers, often in agreementwith experimental measurements.The main goal of our investigation consisted to get in depth insight into the mechanisms ofinteraction/partitioning/insertion/crossing with/in/into/through membrane and drug deliveryusing MD. In this thesis, we have focused on both drugs used in renal transplantation (e.g.,antivirals, immunosuppressants) and antioxidants, which can also be used to protect organsalong the transplantation processes. We have provided a series of clues showing that MDsimulations can tackle the delicate process of drug passive permeation.Both, unbiased and biased MD (z-constraint) simulations have been used to elucidate thexenobiotics-membrane interactions (i.e., positioning and orientation) and to evaluate crossingenergies, diffusion coefficients, and permeability coefficients. These findings led us to drawqualitative structure-permeability relationships (SPR). We have carefully analyzed how thechemical and physical properties of xenobiotics affect the mechanism of interactions andthus permeability. The robustness of these MD-based methodologies has been determinedto qualitatively predict these pharmacological parameters. Hydrophobic compounds showeda favorable partitioning into the lipid bilayer and relatively low Gibbs energy of crossing thecenter of membrane (ΔGcross). Hydrophilic or charged compounds showed partitioning closeto membrane surface, in interaction with the polar head groups and water molecules; this hasbeen shown to dramatically increase ΔGcross. Amphiphilic compounds are intermediatecompounds in terms of membrane insertion/positioning/crossing. It clearly appears that theyshould be analyzed case by case, an analysis for which MD simulations could be particularlysupportive. Also the influence of size at predicting permeation has been studied (i.e.,relatively large drugs were tested). The molecular size has shown no significant influence onΔGcross whereas diffusion coefficients were significantly affected, depending on themembrane regions.
Author : Kenneth M. Merz
Publisher : Springer Science & Business Media
ISBN 13 : 1468485806
Total Pages : 596 pages
Book Rating : 4.4/5 (684 download)
Download or read book Biological Membranes written by Kenneth M. Merz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interface between a living cell and the surrounding world plays a critical role in numerous complex biological processes. Sperm/egg fusion, virus/cell fusion, exocytosis, endocytosis, and ion permeation are a few examples of processes involving membranes. In recent years, powerful tools such as X-ray crystal lography, electron microscopy, nuclear magnetic resonance, and infra-red and Raman spectroscopy have been developed to characterize the structure and dy namics of biomembranes. Despite this progress, many of the factors responsible for the function of biomembranes are still not well understood. The membrane is a very complicated supramolecular liquid-crystalline structure that is largely composed of lipids, forming a bilayer, to which proteins and other biomolecules are anchored. Often, the lipid bilayer environment is pictured as a hydropho bic structureless slab providing a thermodynamic driving force to partition the amino acids of a membrane protein according to their solubility. However, much of the molecular complexity of the phospholipid bilayer environment is ignored in such a simplified view. It is likely that the atomic details of the polar head group region and the transition from the bulk water to the hydrophobic core of the membrane are important. An understanding of the factors responsible for the function of biomembranes thus requires a better characterization at the molec ular level of how proteins interact with lipid molecules, of how lipids affect protein structure and of how lipid molecules might regulate protein function.
Author : Lang Tran
Publisher : Springer
ISBN 13 : 3319477544
Total Pages : 360 pages
Book Rating : 4.3/5 (194 download)
Download or read book Modelling the Toxicity of Nanoparticles written by Lang Tran and published by Springer. This book was released on 2017-02-06 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: In today’s nanotechnology and pharmaceutical research, alternative toxicology testing methods are crucial for ethically and commercially sound practice. This book provides practical guidelines on how to develop and validate quantitative nanostructure-toxicity relationship (QNTR) models, which are ideal for rapidly exploring the effects of a large number of variables in complex scenarios. Through contributions by academic, industrial, and governmental experts, Modelling the Toxicity of Nanoparticles delivers clear instruction on these methods and their integration and use in risk assessment. Specific topics include the physico-chemical characteristics of engineered nanoparticles, nanoparticle interactions, in vivo nanoparticle processing, and more. A much-needed practical guide, Modelling the Toxicity of Nanoparticles is a key text for researchers as well as government and industry regulators.
Author : Benjamin D. Madej
Publisher :
ISBN 13 : 9781321702125
Total Pages : 177 pages
Book Rating : 4.7/5 (21 download)
Download or read book Cellular Membrane Dynamics and Algorithms for Studying Their Interactions with Pharmaceutical Compounds written by Benjamin D. Madej and published by . This book was released on 2015 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cellular membranes are incredibly complex structures composed of diverse biomolecules including lipids, proteins, and other molecules. Cellular membranes are important because they allow for the transfer of molecules and chemical signals in and out of cells. The structure of membranes and membrane proteins is difficult to determine through experiments. Membrane structure is also highly dynamic and depends on the mixture of molecular components. While the membrane is usually in the liquid-disordered phase, other local membrane assemblies have been observed. It is challenging to predict the permeation of pharmaceutical compounds through the membrane. Molecular dynamics (MD) is a computational method that allows for the study of membrane motions and drug interactions. Based on a chemical model of molecules and Newton's equations of motion, it is possible to predict the dynamics of molecules on a computer. However, in order to simulate new molecules, it is necessary to refine an appropriate force field that models the chemical interactions of the molecules. A new force field was developed for lipids, an essential membrane component in the Amber MD software package. This force field was parameterized with experimental data and quantum mechanical calculations on individual chemical components of the lipid molecule. Afterwords, parameters were validated against available membrane structural data. Parameters have been developed for a set of glycerophospholipids and cholesterol. Molecular dynamics simulations of lipid membranes with the new parameters have accurately predicted membrane structural properties. With an accurate model of lipid membranes, it is now possible to examine complex membrane dynamics. Permeation of small molecules across the membrane is especially interesting in the pharmaceutical industry. Using the inhomogenous solubility-diffusion model it is possible to predict small-molecule permeability across a membrane from potential of mean force calculations. A constrained molecular dynamics algorithm was implemented in Amber for this task. The constraint implementation may be optimized to run on graphics processing units (GPU). This dissertation marks the first expanded lipid force field in Amber for accurate membrane simulations. It also marks the implementation of a accelerated general constraint methods in Amber.
Author : Karoly Karoly Tihanyi
Publisher : Bentham Science Publishers
ISBN 13 : 160805120X
Total Pages : 239 pages
Book Rating : 4.6/5 (8 download)
Download or read book Solubility, Delivery and ADME Problems of Drugs and Drug Candidates written by Karoly Karoly Tihanyi and published by Bentham Science Publishers. This book was released on 2011-09-20 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This comprehensive ebook covers all the aspects of ADME/PK modeling including solubility, absorption, formulation, metabolic stability, drug-drug interaction potential and a special delivery tool of drug candidates. The book provides an integrated view of"
Author : Christophe Chipot
Publisher : Springer Science & Business Media
ISBN 13 : 3540384472
Total Pages : 528 pages
Book Rating : 4.5/5 (43 download)
Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Raimund Mannhold
Publisher : John Wiley & Sons
ISBN 13 : 3527621296
Total Pages : 502 pages
Book Rating : 4.5/5 (276 download)
Download or read book Molecular Drug Properties written by Raimund Mannhold and published by John Wiley & Sons. This book was released on 2008-06-25 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity,solubility, electronic properties and conformation.
