Computational Modeling of Membrane Bilayers


Book Description

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




Computational Modeling of Membrane Bilayers


Book Description

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 Biophysics of Membrane Proteins


Book Description

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.




Computational Modeling And Simulations Of Biomolecular Systems


Book Description

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).




Modeling of Microscale Transport in Biological Processes


Book Description

Modeling of Microscale Transport in Biological Processes provides a compendium of recent advances in theoretical and computational modeling of biotransport phenomena at the microscale. The simulation strategies presented range from molecular to continuum models and consider both numerical and exact solution method approaches to coupled systems of equations. The biological processes covered in this book include digestion, molecular transport, microbial swimming, cilia mediated flow, microscale heat transfer, micro-vascular flow, vesicle dynamics, transport through bio-films and bio-membranes, and microscale growth dynamics. The book is written for an advanced academic research audience in the fields of engineering (encompassing biomedical, chemical, biological, mechanical, and electrical), biology and mathematics. Although written for, and by, expert researchers, each chapter provides a strong introductory section to ensure accessibility to readers at all levels.




Physics of Biological Membranes


Book Description

This book mainly focuses on key aspects of biomembranes that have emerged over the past 15 years. It covers static and dynamic descriptions, as well as modeling for membrane organization and shape at the local and global (at the cell level) scale. It also discusses several new developments in non-equilibrium aspects that have not yet been covered elsewhere. Biological membranes are the seat of interactions between cells and the rest of the world, and internally, they are at the core of complex dynamic reorganizations and chemical reactions. Despite the long tradition of membrane research in biophysics, the physics of cell membranes as well as of biomimetic or synthetic membranes is a rapidly developing field. Though successful books have already been published on this topic over the past decades, none include the most recent advances. Additionally, in this domain, the traditional distinction between biological and physical approaches tends to blur. This book gathers the most recent advances in this area, and will benefit biologists and physicists alike.




Computational Biochemistry and Biophysics


Book Description

Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret b




Cutting and Packing in Production and Distribution


Book Description

1 Introduction.- 1.1. Purpose of the Investigation.- 1.2. Methodology Used.- 1.3. Structure of the Book.- 2 Cutting and Packing Problems as Geometric-Combinatoric Problems.- 2.1. Basic Logical Structure.- 2.2. Phenomena of Cutting and Packing.- 2.2.1. Cutting and Packing in Spatial Dimensions.- 2.2.2. Cutting and Packing in Abstract Dimensions.- 2.2.3. Related Problems.- 2.3. Delimitation in Investigation.- 3 The Treatment of Cutting and Packing Problems in the Literature.- 3.1. Models as Idealized Images of Actual Phenomena.- 3.2. Sources on Cutting and Packing Problems.- 3.2.1. Differentiation According to Thematic Criteria.- 3.2.2. Differentiation According to Bibliographical Criteria.- 3.3. Delimitation of Investigated Literature.- 4 Systematic Catalogue of Properties for the Characterization of Cutting and Packing Problems.- 4.1. Basis for Characteristic Properties.- 4.2. Design of the Catalogue.- 4.3. Characteristics Based on the Logical Structure.- 4.3.1. Dimensionality.- 4.3.2. Type of Assignment.- 4.3.3. Characteristics of Large Objects and Small Items.- 4.3.4. Pattern Restrictions.- 4.3.5. Objectives.- 4.3.6. Status of Information and Variability of Data.- 4.3.7. Solution Methods.- 4.4. Reality-Based Characteristics.- 4.4.1. Kind of Objects and Items, and Branch of Industry.- 4.4.2. Planning Context.- 4.4.3. Software.- 4.5. Overview.- 5 Types of Cutting and Packing Problems in the Literature.- 5.1. Principles of Type Definition.- 5.2. Hierarchical Catalogue of Types.- 5.2.1. General Types.- 5.2.2. Special Types.- 5.2.3. Summarized Description of the Hierarchy of Types.- 5.3. Properties of the Derived Problem Types.- 6 Bin Packing Types (BP).- 6.1. One-dimensional Bin Packing Type (BP1).- 6.2. Two-dimensional Bin Packing Types (BP2).- 6.2.1. BP2-Type with a Heterogeneous Assortment of Large Objects.- 6.2.2. BP2-Type with a Homogeneous Assortment of Large Objects.- 6.3. Actual Bin Packing Problems.- 7 Cutting Stock Types (CS).- 7.1. One-dimensional Cutting Stock Types (CS1).- 7.1.1. CS1-Type with Continuous Quantity Measurement of Large Objects.- 7.1.2. CS1-Types with Discrete Quantity Measurement of Large Objects.- 7.1.2.1. Discrete CSl-Type with a Homogeneous Assortment of Large Objects.- 7.1.2.2. Discrete CSl-Type with a Heterogeneous Assortment of Large Objects.- 7.2. Two-dimensional Cutting Stock Types (CS2).- 7.2.1. CS2-Type with Non-rectangular Small Items.- 7.2.2. CS2-Types with Rectangular Small Items.- 7.2.2.1. Rectangular CS2-Types with Only One Large Object per Figure.- 7.2.2.2. Rectangular CS2-Types with Guillotine Patterns.- 7.2.2.3. Rectangular CS2-Type with Nested Patterns.- 7.3. Three-dimensional Cutting Stock Type (CS3).- 7.4. Actual Cutting Stock Problems.- 8 Knapsack Types (KS).- 8.1. One-dimensional Knapsack Type (KS1).- 8.2. Two-dimensional Knapsack Type (KS2).- 8.3. Three-dimensional Knapsack Type (KS3).- 8.4. Actual Knapsack Problems.- 9 Pallet Loading Types (PL).- 9.1. Two-dimensional Pallet Loading Type (PL2).- 9.2. Three-dimensional Pallet Loading Type (PL3).- 9.3. Actual Pallet Loading Problems.- 10 Conclusions.- I. A Bibliography of Further C&P-Problems.- A. Published Surveys.- B. Literary References not Closely Analysed.- C. Most Recent Sources.- II. Brief Description of the Characteristics.- III. LARS Data Base System.- List of Abbreviations for the Journals.- I. General Literature.- II. C&P-Literature.




Molecular Simulations and Biomembranes


Book Description

The need for information in the understanding of membrane systems has been caused by three things - an increase in computer power; methodological developments and the recent expansion in the number of researchers working on it worldwide. However, there has been no up-to-date book that covers the application of simulation methods to membrane systems directly and this book fills an important void in the market. It provides a much needed update on the current methods and applications as well as highlighting recent advances in the way computer simulation can be applied to the field of membranes and membrane proteins. The objectives are to show how simulation methods can provide an important contribution to the understanding of these systems. The scope of the book is such that it covers simulation of membranes and membrane proteins, but also covers the more recent methodological developments such as coarse-grained molecular dynamics and multiscale approaches in systems biology. Applications embrace a range of biological processes including ion channel and transport proteins. The book is wide ranging with broad coverage and a strong coupling to experimental results wherever possible, including colour illustrations to highlight particular aspects of molecular structure. With an internationally respected list of authors, its publication is timely and it will prove indispensable to a large scientific readership.




Multiresponsive Behavior of Biomembranes and Giant Vesicles


Book Description

Biomembranes consist of molecular bilayers with many lipid and protein components. The fluidity of these bilayers allows them to respond to different environmental cues by changing their local molecular composition as well as their shape and topology. On the nanometer scale, this multi-responsive behavior can be studied by molecular dynamics simulations, which provide both snapshots and movies of the bilayer conformations. The general conceptual framework for these simulations is provided by the theory of curvature elasticity. The latter theory also explains the behavior of giant vesicles as observed by optical microscopy on the micrometer scale. The present volume describes new insights as obtained from recent developments in analytical theory, computer simulations, and experimental approaches. The seven chapters of the volume are arranged in a bottom-up manner from smaller to larger scales. These chapters address the refined molecular dynamics and multiscale modeling of biomembranes, their morphological complexity and adhesion, the engulfment and endocytosis of nanoparticles, the fusion of giant unilamellar vesicles, as well as recent advances in microfluidic technology applied to model membranes. - Bridging the gap between lipid molecules and giant unilamellar vesicles (GUVs) - Integrated view obtained from analytical theory, computer simulations, and experimental observations - Multiresponsive behavior and morphological complexity of biomembranes