A Practical Guide To Recent Advances In Multiscale Modeling And Simulation Of Biomolecules
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| Author | : |
| Publisher | : Elsevier |
| Total Pages | : 630 |
| Release | : 2024-07-21 |
| Genre | : Science |
| ISBN | : 0443295670 |
Biophysical Approaches for the Study of Membrane Structure, Part B, Volume 701 explores lipid membrane asymmetry and lateral heterogeneity. A burst of recent research has shown that bilayers whose leaflets differ in their physical properties—such as composition, phase state, or lateral stress—exhibit many fascinating new characteristics, but also pose a host of challenges related to their creation, characterization, simulation, and theoretical description. Chapters in this new release include Characterization of domain formation in complex membranes: Analyzing the bending modulus from simulations of complex membranes, The density-threshold affinity: Calculating lipid binding affinities from unbiased Coarse-Grain Molecular Dynamics simulations, and much more.Additional sections cover Uncertainty quantification for trans-membrane stresses and moments from simulation, Using molecular dynamics simulations to generate small-angle scattering curves and cryo-EM images of proteoliposomes, Binary Bilayer Simulations for Partitioning Within Membranes, Modeling Asymmetric Cell Membranes at All-atom Resolution, Multiscale remodeling of biomembranes and vesicles, Building complex membranes with Martini 3, Predicting lipid sorting in curved bilayer membranes, Simulating asymmetric membranes using P21 periodic boundary conditions, and many other interesting topics. - Explore the state-of-the-art of lipid membrane asymmetry - Covers experimental, theoretical, and computational techniques to create and characterize asymmetric lipid membranes - Teaches how these kinds of approaches create and characterize laterally inhomogeneous membranes
| Author | : |
| Publisher | : Elsevier |
| Total Pages | : 4609 |
| Release | : 2017-06-03 |
| Genre | : Technology & Engineering |
| ISBN | : 0128032014 |
Comprehensive Medicinal Chemistry III, Eight Volume Set provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs
| Author | : Gennady Verkhivker |
| Publisher | : Frontiers Media SA |
| Total Pages | : 129 |
| Release | : 2019-10-21 |
| Genre | : |
| ISBN | : 2889631362 |
Machine learning methods such as neural networks, non-linear dimensionality reduction techniques, random forests and others meet in this research topic with biomolecular simulations. The authors of eight articles applied these methods to analyze simulation results, accelerate simulations or to make molecular mechanics force fields more accurate.
| Author | : Jerzy Leszczynski |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 1451 |
| Release | : 2012-01-13 |
| Genre | : Science |
| ISBN | : 9400707118 |
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
| Author | : Tamar Schlick |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 669 |
| Release | : 2013-04-18 |
| Genre | : Science |
| ISBN | : 0387224645 |
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
| Author | : Jane Bray Nelson |
| Publisher | : |
| Total Pages | : 280 |
| Release | : 2020 |
| Genre | : Electronic books |
| ISBN | : 9780735422155 |
Teaching About Geometric Optics guides physics teachers to help students develop a foundational understanding of geometric optics. The cornerstone of photonics systems, geometric optics, have applications in a wide range of industries including technology, medical, and military sectors. This book covers the basics of light propagation, reflection and refraction and the use of simple optical elements such as mirrors, prisms, lenses, and optical fibers.
| Author | : Weinan E |
| Publisher | : Cambridge University Press |
| Total Pages | : 485 |
| Release | : 2011-07-07 |
| Genre | : Mathematics |
| ISBN | : 1107096545 |
A systematic discussion of the fundamental principles, written by a leading contributor to the field.
| Author | : Valerie Daggett |
| Publisher | : Elsevier |
| Total Pages | : 477 |
| Release | : 2003-11-26 |
| Genre | : Medical |
| ISBN | : 0080493785 |
Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations
| Author | : Bruce J Berne |
| Publisher | : World Scientific |
| Total Pages | : 881 |
| Release | : 1998-06-17 |
| Genre | : Science |
| ISBN | : 9814496057 |
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
| Author | : Felipe A. La Porta |
| Publisher | : Springer Nature |
| Total Pages | : 778 |
| Release | : 2021-05-17 |
| Genre | : Technology & Engineering |
| ISBN | : 3030622266 |
This book shows how a small toolbox of experimental techniques, physical chemistry concepts as well as quantum/classical mechanics and statistical methods can be used to understand, explain and even predict extraordinary applications of these advanced engineering materials and biomolecules. It highlights how improving the material foresight by design, including the fundamental understanding of their physical and chemical properties, can provide new technological levels in the future.
