Self-Assembling Systems

Self-Assembling Systems

Author: Li-Tang Yan

Publisher: John Wiley & Sons

Published: 2016-10-06

Total Pages: 384

ISBN-13: 1119113156

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Provides comprehensive knowledge on concepts, theoretical methods and state-of-the-art computational techniques for the simulation of self-assembling systems Looks at the field of self-assembly from a theoretical perspective Highlights the importance of theoretical studies and tailored computer simulations to support the design of new self-assembling materials with useful properties Divided into three parts covering the basic principles of self-assembly, methodology, and emerging topics


Mesoscale Chemistry

Mesoscale Chemistry

Author: National Research Council

Publisher: National Academies Press

Published: 2015-08-06

Total Pages: 229

ISBN-13: 030937331X

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In the last few decades great strides have been made in chemistry at the nanoscale, where the atomic granularity of matter and the exact positions of individual atoms are key determinants of structure and dynamics. Less attention, however, has been paid to the mesoscale-it is at this scale, in the range extending from large molecules (10 nm) through viruses to eukaryotic cells (10 microns), where interesting ensemble effects and the functionality that is critical to macroscopic phenomenon begins to manifest itself and cannot be described by laws on the scale of atoms and molecules alone. To further explore how knowledge about mesoscale phenomena can impact chemical research and development activities and vice versa, the Chemical Sciences Roundtable of the National Research Council convened a workshop on mesoscale chemistry in November 2014. With a focus on the research on chemical phenomena at the mesoscale, participants examined the opportunities that utilizing those behaviors can have for developing new catalysts, adding new functionality to materials, and increasing our understanding of biological and interfacial systems. The workshop also highlighted some of the challenges for analysis and description of mesoscale structures. This report summarizes the presentations and discussion of the workshop.


Theoretical Investigations of Molecular Self-assembly on Symmetric Surfaces

Theoretical Investigations of Molecular Self-assembly on Symmetric Surfaces

Author: Emilian Tuca

Publisher:

Published: 2019

Total Pages:

ISBN-13:

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Surface self-assembly, the spontaneous aggregation of molecules into ordered, sta- ble, noncovalently joined structures in the presence of a surface, is of great importance to the bottom-up manufacturing of materials with desired functionality. As a bulk phenomenon informed by molecular-level interactions, surface self-assembly involves coupled processes spanning multiple length scales. Consequently, a computational ap- proach towards investigating surface self-assembled systems requires a combination of quantum-level electronic structure calculations and large-scale multi-body classical simulations. In this work we use a range of simulation approaches from quantum-based methods, to classical atomistic calculations, to mean-field approximations of bulk mixed phases, and explore the self-assembly strategies of simple dipoles and polyaromatic hydrocarbons on symmetric surfaces.


Simulation Studies of Self-assembly and Phase Diagram of Amphiphilic Molecules

Simulation Studies of Self-assembly and Phase Diagram of Amphiphilic Molecules

Author: Geuorgui Bourov

Publisher:

Published: 2005

Total Pages: 112

ISBN-13:

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The phase diagrams of different amphiphilic molecular structures are investigated in separate simulations by employing the Gibbs Ensemble Monte Carlo method with an implemented configurational-bias technique. The computer simulations of the above mentioned amphiphilic systems are done in an area where physics, biology and chemistry are closely connected and advances in applications require the use of new theoretical, experimental and simulation methods for a better understanding of their self-assembling properties. Obtained simulation results demonstrate the connection between the structure of amphiphilic molecules and the properties of their thermodynamically stable aggregates and thus build a foundation for many applications of the remarkable phenomena of amphiphilic self-assembly in the area of nanotechnology.


Protein Self-Assembly

Protein Self-Assembly

Author: Jennifer J. McManus

Publisher: Humana

Published: 2020-08-08

Total Pages: 266

ISBN-13: 9781493996803

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This volume explores experimental and computational approaches to measuring the most widely studied protein assemblies, including condensed liquid phases, aggregates, and crystals. The chapters in this book are organized into three parts: Part One looks at the techniques used to measure protein-protein interactions and equilibrium protein phases in dilute and concentrated protein solutions; Part Two describes methods to measure kinetics of aggregation and to characterize the assembled state; and Part Three details several different computational approaches that are currently used to help researchers understand protein self-assembly. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Thorough and cutting-edge, Protein Self-Assembly: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this developing field.


Molecular Self-Assembly

Molecular Self-Assembly

Author: Alex Li Dequan

Publisher: CRC Press

Published: 2012-12-20

Total Pages: 464

ISBN-13: 9814364312

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In the past several decades, molecular self-assembly has emerged as one of the main themes in chemistry, biology, and materials science. This book compiles and details cutting-edge research in molecular assemblies ranging from self-organized peptide nanostructures and DNA-chromophore foldamers to supramolecular systems and metal-directed assemblies


Foundations of Molecular Modeling and Simulation

Foundations of Molecular Modeling and Simulation

Author: Edward J. Maginn

Publisher: Springer Nature

Published: 2021-03-25

Total Pages: 228

ISBN-13: 9813366397

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This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.


Multi-scale Modeling in Molecular Self-assembly

Multi-scale Modeling in Molecular Self-assembly

Author: Tien Minh Phan

Publisher:

Published: 2021

Total Pages:

ISBN-13:

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The study of molecular self-assembly has attracted considerable interest over the decades due to its wide-ranging applications in chemistry, materials science, and biology. The challenge in studying molecular self-assembly is that it involves complex spatiotemporal scales ranging from short-lived microscopic events to lifelong macroscopic architectures. This work aims to investigate the molecular self-assembly in different systems to better understand the macroscopic properties of microscopic activities. To overcome the complexity of time scale and length scale, we employed a combination of computer simulations and simple analytic theories to develop multi-scale models to study the systems of interest. We find that: (1) in the slow growth regime of crystalline solids, impurity particles can speed up crystal growth with minimal impact on the final product, (2) in the self-assembly of peptides into amyloid fibrils the conformational entropy plays an important role in the transition from nucleation to elongation, (3) in biomolecule condensates, the surface tension arises from the competition between binding energy and configurational entropy. These results highlight the power of multi-scale models to interpret macroscopic physical observables in terms of fundamental microscopic mechanisms in molecular self-assembly processes.