scholarly journals Rational design of artificial redox-mediating systems toward upgrading photobioelectrocatalysis

2021 ◽  
Author(s):  
N. Samali Weliwatte ◽  
Matteo Grattieri ◽  
Shelley D. Minteer
Keyword(s):  
Interdisciplinary Research ◽  
Rational Design ◽  
Electrical Contact ◽  
Redox Mediators ◽  
Redox Polymer ◽  
Research Fields ◽  
Mediator System ◽  
Electrode Interface ◽  
Systematic Understanding ◽  
System Designs

AbstractPhotobioelectrocatalysis has recently attracted particular research interest owing to the possibility to achieve sunlight-driven biosynthesis, biosensing, power generation, and other niche applications. However, physiological incompatibilities between biohybrid components lead to poor electrical contact at the biotic-biotic and biotic-abiotic interfaces. Establishing an electrochemical communication between these different interfaces, particularly the biocatalyst-electrode interface, is critical for the performance of the photobioelectrocatalytic system. While different artificial redox mediating approaches spanning across interdisciplinary research fields have been developed in order to electrically wire biohybrid components during bioelectrocatalysis, a systematic understanding on physicochemical modulation of artificial redox mediators is further required. Herein, we review and discuss the use of diffusible redox mediators and redox polymer-based approaches in artificial redox-mediating systems, with a focus on photobioelectrocatalysis. The future possibilities of artificial redox mediator system designs are also discussed within the purview of present needs and existing research breadth.

Identification of interdisciplinary research based upon co-cited journals

2019 ◽  
Vol 38 (3) ◽  
pp. 68-77
Author(s):  
Marco van Veller
Keyword(s):  
Interdisciplinary Research ◽  
Design Methodology ◽  
Reference Lists ◽  
Research Field ◽  
Journal Articles ◽  
Multidisciplinary Research ◽  
Content Type ◽  
Research Fields ◽  
Large Matrix ◽  
Or Groups

Purpose This paper aims to the identification of journal articles that probably report on interdisciplinary research at Wageningen University & Research (WUR). Design/methodology/approach For identification of interdisciplinary research, an analysis is performed on journals from which articles have been cited in articles (co-)authored by WUR staff. The journals with cited articles are inventoried from the reference lists of the WUR articles. For each WUR article, a mean dissimilarity is calculated between the journal in which it has been published and the journals inventoried from the reference lists. Dissimilarities are derived from a large matrix with similarity values between journals, calculated from co-occurrence of these journals in the WUR articles’ reference lists. Findings For 21,191 WUR articles published between 2006 and 2015 in 2,535 journals mean dissimilarities have been calculated. The analysis shows that WUR articles with high mean dissimilarities often are published in multidisciplinary journals. Also, WUR articles with high mean dissimilarities are found in non-multidisciplinary (research field-specific) journals. For these articles (with high mean dissimilarities), this paper shows that citations are often made to more various research fields than for articles with lower mean dissimilarities. Originality/value Identification of articles reporting on interdisciplinary research may be important to WUR policy for strategic purposes or for the evaluation of researchers or groups. Also, this analysis enables to identify journals with high mean dissimilarities (due to WUR articles citing more various research fields). Identification of these journals with a more interdisciplinary scope can be important for collection management by the library.

scholarly journals How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1756 ◽  
Author(s):  
Mariangela Garofalo ◽  
Giovanni Grazioso ◽  
Andrea Cavalli ◽  
Jacopo Sgrignani
Keyword(s):  
Drug Delivery ◽  
Anticancer Drugs ◽  
Rational Design ◽  
Significant Contribution ◽  
Research Experience ◽  
Computer Aided Drug Design ◽  
Target Drug Delivery ◽  
Research Fields ◽  
Target Drug ◽  
New Anticancer Drugs

The early and late development of new anticancer drugs, small molecules or peptides can be slowed down by some issues such as poor selectivity for the target or poor ADME properties. Computer-aided drug design (CADD) and target drug delivery (TDD) techniques, although apparently far from each other, are two research fields that can give a significant contribution to overcome these problems. Their combination may provide mechanistic understanding resulting in a synergy that makes possible the rational design of novel anticancer based therapies. Herein, we aim to discuss selected applications, some also from our research experience, in the fields of anticancer small organic drugs and peptides.

scholarly journals Reactivities of the Front Pocket N-Cap Cysteines in Human Kinases

2021 ◽  
Author(s):  
Ruibin Liu ◽  
Shaoqi Zhan ◽  
Ye Che ◽  
Jana Shen
Keyword(s):  
Electrostatic Interactions ◽  
Rational Design ◽  
Covalent Modification ◽  
Constant Ph ◽  
Covalent Inhibitors ◽  
Thiol Form ◽  
Reactive N ◽  
Systematic Understanding ◽  
Constant Ph Molecular Dynamics ◽  
Experimental Structure

Discovery of targeted covalent inhibitors directed at nucleophilic cysteines is attracting enormous interest. The front pocket (FP) N-cap cysteine has been the most popular site of covalent modification in kinases. Curiously, a long-standing hypothesis associates the N-cap position with cysteine hyper-reactivity; however, traditional computational methods suggest that the FP N-cap cysteines in all human kinases are predominantly unreactive at physiological pH. Here we applied a newly developed GPU-accelerated continuous constant pH molecular dynamics (CpHMD) tool to test the N-cap hypothesis and elucidate the cysteine reactivities. Simulations showed that the N-cap cysteines in BTK/BMX/TEC/ITK/TXK, JAK3, and MKK7 sample the reactive thiolate form to varying degrees at physiological pH; however, those in BLK and EGFR/ERBB2/ERBB4 which contain an Asp at the N-cap+3 position adopt the unreactive thiol form. The latter argues in favor of the base-assisted thiol-Michael addition mechanisms as suggested by the quantum mechanical calculations and experimental structure-function studies of EGFR inhibitors. Analysis revealed that the reactive N-cap cysteines are stabilized by hydrogen bond as well as electrostatic interactions, and in their absence a N-cap cysteine is unreactive due to desolvation. To test a corollary of the N-cap hypothesis, we also examined the reactivities of the FP N-cap+2 cysteines in JNK1/JNK2/JNK3 and CASK. Additionally, our simulations predicted the reactive cysteine and lysine locations in all 15 kinases. Our findings offer a systematic understanding of cysteine reactivities in kinases and demonstrate the predictive power and physical insights CpHMD can provide to guide the rational design of targeted covalent inhibitors.

Rational Design of Electrochemical Iodine-Based Redox Mediators for Water-Proofed Flexible Fiber Supercapacitors

2020 ◽  
Vol 8 (6) ◽  
pp. 2409-2415 ◽  
Author(s):  
Yeonsu Park ◽  
Hyeonggeun Choi ◽  
Dong-Gyu Lee ◽  
Min-Cheol Kim ◽  
Nguyen Anh Thu Tran ◽  
...  
Keyword(s):  
Rational Design ◽  
Redox Mediators ◽  
Flexible Fiber

Rational design of redox mediators for advanced Li–O2 batteries

Nature Energy ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Hee-Dae Lim ◽  
Byungju Lee ◽  
Yongping Zheng ◽  
Jihyun Hong ◽  
Jinsoo Kim ◽  
...  
Keyword(s):  
Rational Design ◽  
Redox Mediators

Rational design of Co-based redox mediators for dye-sensitized solar cells by density functional theory

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31544-31551 ◽  
Author(s):  
Zhu-Zhu Sun ◽  
Kui-Ming Zheng ◽  
Quan-Song Li ◽  
Ze-Sheng Li
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Rational Design ◽  
Dye Sensitized Solar Cells ◽  
Redox Mediators ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Polypyridine Ligands ◽  
Sensitized Solar Cells

We theoretically describe the effects of chemically modifying polypyridine ligands and design efficient Co-based redox mediators for dye-sensitized solar cells.

High electrocatalytic activity of W18O49 nanowires for cobalt complex and ferrocenium redox mediators

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 42190-42196 ◽  
Author(s):  
Huawei Zhou ◽  
Yantao Shi ◽  
Qingshun Dong ◽  
Liang Wang ◽  
Hong Zhang ◽  
...  
Keyword(s):  
Electrocatalytic Activity ◽  
Rational Design ◽  
Catalytic Properties ◽  
Cobalt Complex ◽  
Redox Mediators ◽  
Catalytic Processes ◽  
The Relationship

Understanding the relationship between the surface of electrocatalysts and the catalytic properties of different redox mediators is beneficial to the rational design of efficient catalysts for use in practical catalytic processes.

Advancing photoreforming of organics: highlights on photocatalyst and system designs for selective oxidation reactions

2021 ◽  
Author(s):  
Cui Ying Toe ◽  
Constantine Tsounis ◽  
Jiajun Zhang ◽  
Hassan Masood ◽  
Denny Gunawan ◽  
...  
Keyword(s):  
Selective Oxidation ◽  
Rational Design ◽  
Recent Literature ◽  
Oxidation Reactions ◽  
Photocatalytic System ◽  
System Designs ◽  
Selective Oxidation Reactions

This review appraises recent literature and provides guidelines for the rational design of photocatalytic system for selective photoreforming reaction.

Interparticle Gap Geometry Effects on Chiroptical Properties of Plasmonic Nanoparticle Assemblies

2021 ◽  
Author(s):  
Feng Li ◽  
Skandan Chandrasekar ◽  
Aftab Ahmed ◽  
Anna Klinkova
Keyword(s):  
Rational Design ◽  
Incident Light ◽  
Structure Property ◽  
Large Area ◽  
Chiroptical Properties ◽  
Plasmonic Nanoparticle ◽  
Face To Face ◽  
Nanoparticle Assemblies ◽  
Systematic Understanding ◽  
Difference Time

Abstract Chiral linear assemblies of plasmonic nanoparticles with chiral optical activity often show low asymmetry factors. Systematic understanding of the structure-property relationship in these systems must be improved to facilitate rational design of their chiroptical response. Here we study the effect of large-area interparticle gaps in chiral linear nanoparticle assemblies on their chiroptical properties using a tetrahelix structure formed by a linear face-to-face assembly of nanoscale Au tetrahedra. Using finite-difference time-domain and finite element methods, we performed in-depth evaluation of the extinction spectra and electric field distribution in the tetrahelix structure and its dependence on various geometric parameters. The reported structure supports various plasmonic modes, one of which shows a strong incident light handedness selectivity that is associated with large face-to-face junctions. This works highlights the importance of gap engineering in chiral plasmonic assemblies to achieve g-factors greater than 1 and produce structures with a handedness-selective optical response.

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