Computational Modeling of Membrane Bilayers

Computational Modeling of Membrane Bilayers PDF

Author: V. Sundararajan

Publisher: Academic Press

Published: 2011-08-29

Total Pages: 493

ISBN-13: 0080879705

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Current Topics in Membranes provides a systematic, comprehensive, and rigorous approach to specific topics relevant to the study of cellular membranes. Each volume is a guest edited compendium of membrane biology. *Discusses the current stat of electrostatics in biomolecular simulations and future directions *Includes information on time and length scales in lipid bilayer simulations *Includes a chapter on the nature of lipid rafts

Computational Modeling of Membrane Bilayers

Computational Modeling of Membrane Bilayers PDF

Author: V. Sundararajan

Publisher: Academic Press

Published: 2011-08-29

Total Pages: 448

ISBN-13: 9780080920504

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Current Topics in Membranes provides a systematic, comprehensive, and rigorous approach to specific topics relevant to the study of cellular membranes. Each volume is a guest edited compendium of membrane biology. Discusses the current state of electrostatics in biomolecular simulations and future directions Includes information on time and length scales in lipid bilayer simulations Includes a chapter on the nature of lipid rafts

Biomembrane Simulations

Biomembrane Simulations PDF

Author: Max L. Berkowitz

Publisher: CRC Press

Published: 2019-04-30

Total Pages: 258

ISBN-13: 1351060309

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Due to recent advancements in the development of numerical algorithms and computational hardware, computer simulations of biological membranes, often requiring use of substantial computational resources, are now reaching a mature stage. Since molecular processes in membranes occur on a multitude of spatial and time scales, molecular simulations of membranes can also serve as a testing ground for use of multi-scale simulation techniques. This book addresses some of the important issues related to understanding properties and behavior of model biological membranes and it Shows how simulations improve our understanding of biological membranes and makes connections with experimental results. Presents a careful discussion of the force fields used in the membrane simulations including detailed all-atom fields and coarse-grained fields. Presents a continuum description of membranes. Discusses a variety of issues such as influence of membrane surfaces on properties of water, interaction between membranes across water, nanoparticle permeation across the membrane, action of anesthetics and creation of inhomogeneous regions in membranes. Discusses important methodological issues when using simulations to examine phenomena such as pore creation and permeation across membranes. Discusses progress recently achieved in modeling bacterial membranes. It will be a valuable resource for graduate students, researchers and instructors in biochemistry, biophysics, pharmacology, physiology, and computational biology.

Biomembrane Simulations

Biomembrane Simulations PDF

Author: Max L. Berkowitz

Publisher: CRC Press

Published: 2019-04-30

Total Pages: 334

ISBN-13: 1351060295

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Due to recent advancements in the development of numerical algorithms and computational hardware, computer simulations of biological membranes, often requiring use of substantial computational resources, are now reaching a mature stage. Since molecular processes in membranes occur on a multitude of spatial and time scales, molecular simulations of membranes can also serve as a testing ground for use of multi-scale simulation techniques. This book addresses some of the important issues related to understanding properties and behavior of model biological membranes and it Shows how simulations improve our understanding of biological membranes and makes connections with experimental results. Presents a careful discussion of the force fields used in the membrane simulations including detailed all-atom fields and coarse-grained fields. Presents a continuum description of membranes. Discusses a variety of issues such as influence of membrane surfaces on properties of water, interaction between membranes across water, nanoparticle permeation across the membrane, action of anesthetics and creation of inhomogeneous regions in membranes. Discusses important methodological issues when using simulations to examine phenomena such as pore creation and permeation across membranes. Discusses progress recently achieved in modeling bacterial membranes. It will be a valuable resource for graduate students, researchers and instructors in biochemistry, biophysics, pharmacology, physiology, and computational biology.

Computational Modeling And Simulations Of Biomolecular Systems

Computational Modeling And Simulations Of Biomolecular Systems PDF

Author: Benoit Roux

Publisher: World Scientific

Published: 2021-08-23

Total Pages: 209

ISBN-13: 9811232776

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This textbook originated from the course 'Simulation, Modeling, and Computations in Biophysics' that I have taught at the University of Chicago since 2011. The students typically came from a wide range of backgrounds, including biology, physics, chemistry, biochemistry, and mathematics, and the course was intentionally adapted for senior undergraduate students and graduate students. This is not a highly technical book dedicated to specialists. The objective is to provide a broad survey from the physical description of a complex molecular system at the most fundamental level, to the type of phenomenological models commonly used to represent the function of large biological macromolecular machines.The key conceptual elements serving as building blocks in the formulation of different levels of approximations are introduced along the way, aiming to clarify as much as possible how they are interrelated. The only assumption is a basic familiarity with simple mathematics (calculus and integrals, ordinary differential equations, matrix linear algebra, and Fourier-Laplace transforms).

The Role of Mechanics in the Study of Lipid Bilayers

The Role of Mechanics in the Study of Lipid Bilayers PDF

Author: David J. Steigmann

Publisher: Springer

Published: 2017-05-23

Total Pages: 332

ISBN-13: 3319563483

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This book is the first collection of lipid-membrane research conducted by leading mechanicians and experts in continuum mechanics. It brings the overall intellectual framework afforded by modern continuum mechanics to bear on a host of challenging problems in lipid membrane physics. These include unique and authoritative treatments of differential geometry, shape elasticity, surface flow and diffusion, interleaf membrane friction, phase transitions, electroelasticity and flexoelectricity, and computational modelling.

Biological Membranes

Biological Membranes PDF

Author: Kenneth M. Merz

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 596

ISBN-13: 1468485806

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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.

Bioinformatics

Bioinformatics PDF

Author: Ibrokhim Y. Abdurakhmonov

Publisher: BoD – Books on Demand

Published: 2016-07-27

Total Pages: 270

ISBN-13: 953512546X

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An interdisciplinary bioinformatics science aims to develop methodology and analysis tools to explore large-volume of biological data using conventional and modern computer science, statistics, and mathematics, as well as pattern recognition, reconstruction, machine learning, simulation and iterative approaches, molecular modeling, folding, networking, and artificial intelligence. Written by international team of life scientists, this Bioinformatics book provides some updates on bioinformatics methods, resources, approaches, and genome analysis tools useful for molecular sciences, medicine and drug designs, as well as plant sciences and agriculture. I trust chapters of this book should provide advanced knowledge for university students, life science researchers, and interested readers on some latest developments in the bioinformatics field.

Liposomes, Lipid Bilayers and Model Membranes

Liposomes, Lipid Bilayers and Model Membranes PDF

Author: Georg Pabst

Publisher: CRC Press

Published: 2014-03-04

Total Pages: 482

ISBN-13: 1466507098

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As a result of their unique physical properties, biological membrane mimetics, such as liposomes, are used in a broad range of scientific and technological applications. Liposomes, Lipid Bilayers and Model Membranes: From Basic Research to Application describes state-of-the-art research and future directions in the field of membranes, which has evolved from basic studies of the physicochemical properties of amphiphiles to their application in industry and medicine. Written by leading researchers in their fields, this book describes basic and applied research, and serves as a useful reference for both the novice and the expert. Part one covers a range of basic research topics, from theory and computational simulations to some of the most up-to-date experimental research. Topics discussed include soft matter physics of membranes, nonlamellar phases, extraction of molecules by amphiphiles, lipid models for membrane rafts, membrane dynamics, nanodiscs, microemulsions, active membranes, as well as interactions of bilayers with drugs or DNA to treat disease or for gene transfer, respectively. Part two of the book focuses on technological applications of amphiphiles, such as liposome-based nanoparticles for drug delivery, formulation of liposomes for prolonged in vivo circulation and functionalization for medical purposes, novel drug delivery systems for increased drug loading, and the use of tethered membranes for bio-sensing applications. Chapters also describe the use of liposomes in textile dyeing and how lipidic nanoparticles are used by the food industry.

Computational Biophysics of Membrane Proteins

Computational Biophysics of Membrane Proteins PDF

Author: Carmen Domene

Publisher: Royal Society of Chemistry

Published: 2016-11-30

Total Pages: 264

ISBN-13: 1782626697

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Exploring current themes in modern computational and membrane protein biophysics, this book presents a comprehensive account of the fundamental principles underlying different methods and techniques used to describe the intriguing mechanisms by which membrane proteins function. The book discusses the experimental approaches employed to study these proteins, with chapters reviewing recent crucial structural advances that have allowed computational biophysicists to discern how these molecular machines work. The book then explores what computational methods are available to researchers and what these have taught us about three key families of membrane proteins: ion channels, transporters and receptors. The book is ideal for researchers in computational chemistry and computational biophysics.