ESPResSo—an extensible simulation package for research on soft matter systems

2006 ◽  
Vol 174 (9) ◽  
pp. 704-727 ◽  
Author(s):  
H.J. Limbach ◽  
A. Arnold ◽  
B.A. Mann ◽  
C. Holm
Keyword(s):  
Soft Matter ◽  
Simulation Package

ESPResSo++: A modern multiscale simulation package for soft matter systems

2013 ◽  
Vol 184 (4) ◽  
pp. 1129-1149 ◽  
Author(s):  
Jonathan D. Halverson ◽  
Thomas Brandes ◽  
Olaf Lenz ◽  
Axel Arnold ◽  
Staš Bevc ◽  
...  
Keyword(s):  
Soft Matter ◽  
Multiscale Simulation ◽  
Simulation Package

Allosteric regulation of GPCR Rhodopsin by soft matter

2020 ◽  
Author(s):  
Nipuna Weerasinghe ◽  
Steven Fried ◽  
Anna Eitel ◽  
Andrey Struts ◽  
Suchithranga Perera ◽  
...  
Keyword(s):  
Soft Matter ◽  
Allosteric Regulation

Natural Killer Cell Inspired AIE Nanoterminator for Blood-Brain-Barrier Crossing via Tight-Junction Modulation and NIR-II Gliomas Theranostics

2020 ◽  
Author(s):  
Guanjun Deng ◽  
Xinghua Peng ◽  
Zhihong Sun ◽  
Wei Zheng ◽  
Jia Yu ◽  
...  
Keyword(s):  
Natural Killer Cell ◽  
Natural Killer ◽  
Intracellular Signaling ◽  
Soft Matter ◽  
Tumor Imaging ◽  
Nk Cell ◽  
Killer Cell ◽  
Light Illumination ◽  
Blood Brain ◽  
Intracellular Signaling Cascade

Nature has always inspired robotic designs and concepts. It is conceivable that biomimic nanorobots will soon play a prominent role in medicine. In this paper, we developed a natural killer cell-mimic AIE nanoterminator (NK@AIEdots) by coating natural kill cell membrane on the AIE-active polymeric endoskeleton, PBPTV, a highly bright NIR-II AIE-active conjugated polymer. Owning to the AIE and soft-matter characteristics of PBPTV, as-prepared nanoterminator maintained the superior NIR-II brightness (quantum yield ~8%) and good biocompatibility. Besides, they could serve as tight junctions (TJs) modulator to trigger an intracellular signaling cascade, causing TJs disruption and actin cytoskeleton reorganization to form intercellular “green channel” to help themselves crossing Blood-Brain Barriers (BBB) silently. Furthermore, they could initiatively accumulate to glioblastoma cells in the complex brain matrix for high-contrast and through-skull tumor imaging. The tumor growth was also greatly inhibited by these nanoterminator under the NIR light illumination. As far as we known, The QY of PBPTV is the highest among the existing NIR-II luminescent conjugated polymers. Besides, the NK-cell biomimetic nanorobots will open new avenue for BBB-crossing delivery.

Sensitive Mechanocontrolled Luminescence in Cross-Linked Polymer Films

2019 ◽  
Author(s):  
Ayumu Karimata ◽  
Pradnya Patil ◽  
Eugene Khaskin ◽  
Sébastien Lapointe ◽  
robert fayzullin ◽  
...  
Keyword(s):  
Mechanical Stress ◽  
Polymer Films ◽  
Soft Matter ◽  
Small Strain ◽  
Visual Methods ◽  
Photoluminescence Intensity ◽  
Stimuli Responsive ◽  
Responsive Materials ◽  
Highly Sensitive ◽  
Mechanical Stretching

Direct translation of mechanical force into changes in chemical behavior on a molecular level has important implication not only for the fundamental understanding of mechanochemical processes, but also for the development of new stimuli-responsive materials. In particular, detection of mechanical stress in polymers via non-destructive methods is important in order to prevent material failure and to study the mechanical properties of soft matter. Herein, we report that highly sensitive changes in photoluminescence intensity can be observed in response to the mechanical stretching of cross-linked polymer films when using stable, (pyridinophane)Cu-based dynamic mechanophores. Upon stretching, the luminescence intensity increases in a fast and reversible manner even at small strain (< 50%) and applied stress (< 0.1 MPa) values. Such sensitivity is unprecedented when compared to previously reported systems based on organic mechanophores. The system also allows for the detection of weak mechanical stress by spectroscopic measurements or by direct visual methods.<br>

Introduction to molecular simulations in soft matter

2017 ◽  
Author(s):  
J.-L. Barrat ◽  
J. J. de Pablo
Keyword(s):  
Phase Space ◽  
Numerical Methods ◽  
Theoretical Basis ◽  
Soft Matter ◽  
Relevant Literature ◽  
Coarse Grained ◽  
Soft Interfaces ◽  
Molecular Scale ◽  
Soft Matter Physics ◽  
The Continuum

We describe the main features of the coarse-grained models that are typically useful in modelling soft interfaces, from force fields to the continuum descriptions involving density fields. We explain the theoretical basis of the main numerical methods that are used to explore the phase space associated with these models. Finally, three recent examples, illustrating the spirit in which relatively simple simulations can contribute to solving pending problems in soft matter physics, are briefly described. Clearly, a short series of lectures can offer, at best, a biased and restricted view of the available approaches. Our aim here will be to provide the reader with such an overview, with a focus on methods and descriptions that ‘bridge the scale’ between the molecular scale and the continuum or quasi-continuum one. The objective to present a guide to the relevant literature—which has now to a large extent appeared in the form of textbooks.

Soft Interfaces

2017 ◽  
Keyword(s):  
Soft Matter ◽  
Capillary Forces ◽  
Soft Material ◽  
Interfacial Phenomena ◽  
Adhesive Tape ◽  
Soft Interfaces ◽  
Lecture Notes ◽  
Lecture Courses

Many of the distinctive and useful phenomena of soft matter come from its interaction with interfaces. Examples are the peeling of a strip of adhesive tape or the coating of a surface or the curling of a fibre via capillary forces or the electrically driven ow along a microchannel, or the collapse of a porous sponge. These interfacial phenomena are distinct from the intrinsic behaviour of a soft material like a gel or a microemulsion. Yet many forms of interfacial phenomena can be understood via common principles valid for many forms of soft matter. Our goal in organizing this school was to give students a grasp of these common principles and their many ramifications and possibilities. The school comprised over fifty 90-minute lectures over four weeks in July 2013. Four four-lecture courses by Howard Stone, Michael Cates, David Nelson, and L. Mahadevan served as an anchor for the program. A number of shorter courses and seminars rounded out the school.This volume presents lecture notes prepared by the speakers and submitted for publication after the school. The lectures are grouped under two main themes: Hydrodynamics and interfaces, and Soft matter.

LBE for Generalized Hydrodynamics

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Potential Energy ◽  
Electric Fields ◽  
Chemical Reactions ◽  
Soft Matter ◽  
Fluid Motion ◽  
Life Sciences ◽  
Scientific Discipline ◽  
The Past ◽  
Generalized Hydrodynamics ◽  
Internal Forces

This chapter presents the main techniques to incorporate the effects of external and/or internal forces within the LB formalism. This is a very important task, for it permits us to access a wide body of generalized hydrodynamic applications whereby fluid motion couples to a variety of additional physical aspects, such as gravitational and electric fields, potential energy interactions, chemical reactions and many others. It should be emphasized that while hosting a broader and richer phenomenology than “plain” hydrodynamics, generalized hydrodynamics still fits the hydrodynamic picture of weak departure from suitably generalized local equilibria. This class is all but an academic curiosity; for instance, it is central to the fast-growing science of Soft Matter, a scientific discipline which has received an impressive boost in the past decades, under the drive of micro- and nanotechnological developments and major strides in biology and life sciences at large.

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