High-throughput computational design for 2D van der Waals functional heterostructures: Fragility of Anderson's rule and beyond

2021 ◽  
Vol 119 (4) ◽  
pp. 043102
Author(s):  
Yuan Si ◽  
Hong-Yu Wu ◽  
Ke Yang ◽  
Ji-Chun Lian ◽  
Tao Huang ◽  
...  
Keyword(s):  
High Throughput ◽  
Van Der Waals ◽  
Computational Design

scholarly journals Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

2017 ◽  
Vol 19 (15) ◽  
pp. 10133-10139 ◽  
Author(s):  
Ariel Lozano ◽  
Bruno Escribano ◽  
Elena Akhmatskaya ◽  
Javier Carrasco
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Electroactive Materials ◽  
Computational Screening ◽  
Inclusive Density ◽  
Selection Of

This work provides solid guidance for the selection of accurate and robust vdW-inclusive methods for high-throughput computational screening of layered electroactive materials.

scholarly journals Computational design of molecules for an all-quinone redox flow battery

2015 ◽  
Vol 6 (2) ◽  
pp. 885-893 ◽  
Author(s):  
Süleyman Er ◽  
Changwon Suh ◽  
Michael P. Marshak ◽  
Alán Aspuru-Guzik
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Computational Design ◽  
Redox Flow Battery ◽  
Flow Battery ◽  
Screening Approach ◽  
Redox Active ◽  
Flow Batteries ◽  
Aqueous Flow

We demonstrate a successful high-throughput screening approach for the discovery of inexpensive, redox-active quinone molecules for organic-based aqueous flow batteries.

scholarly journals Computational Design of Novel Allosteric Inhibitors for Plasmodium falciparum DegP

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2742
Author(s):  
Sadaf Shehzad ◽  
Rajan Pandey ◽  
Pawan Malhotra ◽  
Dinesh Gupta
Keyword(s):  
Binding Affinity ◽  
High Throughput ◽  
In Silico ◽  
Protein Quality ◽  
Simulation Analysis ◽  
Computational Design ◽  
Cellular Protein ◽  
Dynamics Simulation ◽  
Stable Complex ◽  
In Silico Screening

The serine protease, DegP exhibits proteolytic and chaperone activities, essential for cellular protein quality control and normal cell development in eukaryotes. The P. falciparum DegP is essential for the parasite survival and required to combat the oscillating thermal stress conditions during the infection, protein quality checks and protein homeostasis in the extra-cytoplasmic compartments, thereby establishing it as a potential target for drug development against malaria. Previous studies have shown that diisopropyl fluorophosphate (DFP) and the peptide SPMFKGV inhibit E. coli DegP protease activity. To identify novel potential inhibitors specific to PfDegP allosteric and the catalytic binding sites, we performed a high throughput in silico screening using Malaria Box, Pathogen Box, Maybridge library, ChEMBL library and the library of FDA approved compounds. The screening helped identify five best binders that showed high affinity to PfDegP allosteric (T0873, T2823, T2801, RJC02337, CD00811) and the catalytic binding site (T0078L, T1524, T2328, BTB11534 and 552691). Further, molecular dynamics simulation analysis revealed RJC02337, BTB11534 as the best hits forming a stable complex. WaterMap and electrostatic complementarity were used to evaluate the novel bio-isosteric chemotypes of RJC02337, that led to the identification of 231 chemotypes that exhibited better binding affinity. Further analysis of the top 5 chemotypes, based on better binding affinity, revealed that the addition of electron donors like nitrogen and sulphur to the side chains of butanoate group are more favoured than the backbone of butanoate group. In a nutshell, the present study helps identify novel, potent and Plasmodium specific inhibitors, using high throughput in silico screening and bio-isosteric replacement, which may be experimentally validated.

Full quantum search for high Tc two-dimensional van der Waals ferromagnetic semiconductors

Nanoscale ◽  
2021 ◽  
Author(s):  
Liang Liu ◽  
Zezhou Lin ◽  
Jifan Hu ◽  
Xi Zhang
Keyword(s):  
High Throughput ◽  
Van Der Waals ◽  
Quantum Effects ◽  
Ferromagnetic Semiconductors ◽  
Quantum Search ◽  
Two Dimensional ◽  
High Tc ◽  
Full Quantum

High throughput and accurate screening of 2D ferromagnetic semiconductors was conducted, predicting superior candidates and unveiling the crucial roles of quantum effects in 2D magnetism.

Nanopatterning Hexagonal Boron Nitride with Helium Ion Milling: Towards Atomically-Thin, Nanostructured Insulators

MRS Advances ◽  
2018 ◽  
Vol 3 (6-7) ◽  
pp. 327-331 ◽  
Author(s):  
S. Matt Gilbert ◽  
Stanley Liu ◽  
Gabe Schumm ◽  
Alex Zettl
Keyword(s):  
Boron Nitride ◽  
High Throughput ◽  
Hexagonal Boron Nitride ◽  
Van Der Waals ◽  
Direct Write ◽  
Nanopore Sequencing ◽  
Ion Milling ◽  
Future Studies ◽  
Helium Ion ◽  
Controllable Fabrication

ABSTRACTIn this report, we demonstrate the use of helium ion milling for the controllable fabrication of nanostructures in few-layer hexagonal boron nitride (h-BN). Using the direct-write lithographic capabilities of a scanning helium ion microscope (HIM), nanopores with diameters as small as 4 nm and nanoribbons with widths of 3 – 10 nm are etched from suspended h-BN sheets. This ability to pattern h-BN sheets with high-throughput and sub-10 nm precision paves the way for future studies that make use of atomically-thin, nanostructured insulators such as those needed for nanopore sequencing and patterned van der Waals heterostructures.

Computational design of molecular transistor with van der Waals gating

2020 ◽  
Vol 13 (8) ◽  
pp. 085002
Author(s):  
Fei Lu ◽  
Qi Qin ◽  
Yuan Li ◽  
Jiezhi Chen
Keyword(s):  
Van Der Waals ◽  
Computational Design ◽  
Molecular Transistor

scholarly journals Methods to accelerate high-throughput screening of atomic qubit candidates in van der Waals materials

2021 ◽  
Vol 129 (22) ◽  
pp. 225105
Author(s):  
Rodrick Kuate Defo ◽  
Haimi Nguyen ◽  
Mark J. H. Ku ◽  
Trevor David Rhone
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Van Der Waals ◽  
Van Der Waals Materials
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