Molecular insight for the role of key residues of calreticulin in its binding activities: A computational study

Calreticulin (CRT) is localized to and has functions in multiple cellular compartments, including the cell surface, the endoplasmic reticulum, and the extracellular matrix. Mutagenesis studies have identified several residues on a concave β-sheet surface of CRT critical for CRT binding to carbohydrate and other proteins/peptides. How the mutations of these key residues in CRT affect the conformation and dynamics of CRT, further influencing CRT binding to carbohydrates and other proteins to signal the important biological activities remain unknown. In this study, we investigated the effect of three key point mutations (C105A, C137A and W319A) on CRT conformation and dynamics via atomistic molecular dynamics simulations. Results show that these three key residues mutations induced the changes of CRT local backbone flexibility and secondary structure of CRT N-domain, which could further affect CRT’s binding activity. C137A mutation led to dramatic decrease of the overall size of CRT due to the P-domain fold back to the globular domain and formed new inter-domain contacts, which can cause blockage of CRT’s binding with other large substrates. Furthermore, for CRT concave β-strand surface patch containing lectin binding site, CRT C105A, C137A and W319A point mutation resulted in the changes in solvent accessible surface area, key residues’ side chain atom positions and dynamical correlated motions between residues. All these changes could directly affect CRT binding behavior. Results of this study provide molecular and structural insights into understanding the role of key residues of CRT in its binding behavior.     

Surface modulated hierarchical graphene film via sulfur and phosphorus dual-doping for high performance flexible supercapacitors

The steam-assistant heteroatoms of sulfur and phosphorus dual-doped graphene film fabricated via an ice-template and thermal-activation approach demonstrates an excellent pseudocapacitive behavior in flexible electrochemical capacitors.     

Advances in stable and flexible perovskite solar cells

Roll-to-roll (R2R) production is an innovative approach and is fast becoming a very popular industrial method for high throughput and mass production of solar cells. Replacement of costly indium tin oxide (ITO), which conventionally has served as the transparent electrode would be a great approach for roll to roll production of flexible cost effective solar cells. Indium tin oxide (ITO) and fluorine-doped tin oxide (FTO) are brittle and ultimately limit the device flexibility. Perovskite solar cells (PSCs) have been the centre of photovoltaic research community during the recent years owing to its exceptional performance and economical prices. The best reported PSCs fabricated by employing mesoporous TiO₂ layers require elevated temperatures in the range of 400–500 °C which limits its applications to solely glass substrates. In such a scenario developing flexible PSCs technology can be considered a suitable and exciting arena from the application point of view, them being flexible, lightweight, portable, and easy to integrate over both small, large and curved surfaces.     

Experimental and numerical study of an aquaculture net cage with floater in waves and current

The mooring loads on an aquaculture net cage in current and waves are investigated by dedicated model tests and numerical simulations. The main purpose is to investigate which physical effects are dominant for mooring loads, and in this respect, to investigate the validity of different rational hydrodynamic load models. Also structural and numerical aspects are investigated. The model tests are performed to provide benchmark data, while the numerical model is used to study the effect and sensitivity of different load models and parameters.Compared to a realistic aquaculture plant, the total system is simplified to reduce the complexity. The system does, however, include all the four main components of an aquaculture plant: net cage, floater, sinker weights and moorings. The net cage is bottomless, flexible and circular. It is attached to a circular, elastic floater at the top and has 16 sinker weights at the bottom. The system is nearly linearly moored with four crow feet mooring lines.The loads are measured in the four mooring lines. A systematic variation of current only, wave only as well as combined current and wave conditions is carried out. The numerical simulation results are first benchmarked towards the experimental data. The mean loads in general dominate over the dynamic part of the loads in combined current and waves, and they significantly increase in long and steep waves, relative to current only. Next, a sensitivity study is carried out. A rigid floater significantly alters the loads in the mooring lines compared to a realistic, elastic floater. The theoretical model for the wave matters. The mooring loads are rather insensitive to a majority of the parameters and models, in particular: frequency dependent added mass of the floater and nonlinear restoring loads. It seems not to be necessary to represent the net cage with a very fine numerical mesh.     

On a mechanical lens

In this paper, we consider the dynamics of a heavy homogeneous ball moving under the influence of dry friction on a fixed horizontal plane. We assume the ball to slide without rolling. We demonstrate that the plane may be divided into two regions, each characterized by a distinct coefficient of friction, so that balls with equal initial linear and angular velocity will converge upon the same point from different initial locations along a certain segment. We construct the boundary between the two regions explicitly and discuss possible applications to real physical systems.     

How do we know who to include in collaborative research? Toward a method for the identification of experts

Collaborative research, defined as research involving actors participating in the problem situation under study, has an important role in operational research, strategic management and systems thinking. In a recent study, we found that a strong organizational focus incorporated into many soft operational research (OR) approaches is inadequate for studying societal problem situations, which are fragmented and have no clear boundary. Specifically, we failed to find a process of identifying individuals that is capable of representing the perspectives of actors and sufficient for research into societal problem situations. We found no clear terminology accounting for ontological differences between actors, individuals representing them and conceptual representations of acting entities. In response to this gap in the literature, we propose terminology that differentiates among actors (individuals or collective entities in the real world), experts (individuals capable of representing the perspective of an actor) and agents (ideal-typical representations of actors). Based on this terminology, we propose an iterative method to guide the assembly of an expert group to undertake collaborative research into societal problem situations. To demonstrate the application of our method, we present selected insights from our study in an electronic supplement.     

Fabrication of 3D ordered needle-like polyaniline@hollow carbon nanofibers composites for flexible supercapacitors

Carbon nanofiber-based supercapacitors have broad prospects in powering wearable electronics owing to their high specific capacity,fast charge/discharge process,along with long-cycling life.Herein,a poly(ac rylo n it rile-co-β-methyl hydrogen itaconate) copolymer was prepared and used to synthesize flexible hollow carbon nanofibers(HCNFs) via an electrospinning method without breaking after multiple bending.Subsequently,the inner and outer surfaces of HCNFs were evenly covered with ordered needlelike polyaniline(PANI) through in-situ polymerization methods to obtain three-dimensional flexible HCNFs/PANI composites,which exhibited a high capacity 1196.7 F/g at 1 A/g and good cycling stability(90.1% retention at 5 A/g after 3000 cycles).The symmetrical supercapacitor based on the HCNFs/PANI composites also delive red an outsta nding electrochemical performance with high energy/power density(60.28 Wh/kg at 1000 W/kg) and superior cycling durability(90% capacitance retention after at 5 A/g3000 cycles),which confirmed that the HCNFs/PANI composites had a wide application potential in flexible energy storage devices.     

Optical time-resolved study of the excitation dynamics*

Transient behaviour of the excited states originated from the neutral and the charged species is discussed using data from time-resolved experiments. Complex transient characteristics obtained for the slightly charged poly-(bithiophene) film during electrochemical doping were explained in terms of sequential molar fraction changes of the neutral species, the radical cation and the π-dimerized radical cations. Femtosecond transient absorption measurement carried out in time range of 0-4 ns for a two-photon excited dye reveals a multi-exponent decay with well separated relaxation times and the distinct relaxation mechanisms. At high irradiance and a sufficient fluence, the multi-photon excitation processes affect the subpicosecond response and lead to formation of the photo-products.