Rational design and synthesis of a porous, task-specific polycarbazole for efficient CO2 capture

2016 ◽  
Vol 52 (24) ◽  
pp. 4454-4457 ◽  
Author(s):  
Tian Jin ◽  
Yan Xiong ◽  
Xiang Zhu ◽  
Ziqi Tian ◽  
Duan-Jian Tao ◽  
...  
Keyword(s):  
Co2 Capture ◽  
In Silico ◽  
Rational Design ◽  
Design And Synthesis

A novel porous pyridine-functionalized polycarbazole, prepared based on in silico simulations, exhibits a superior CO2 uptake at 1.0 bar and 273 K (5.57 mmol g−1).

In the Quest for a Stable Triplet State in Small Polyaromatic Hydrocarbons : An In-Silico Tool for Rational Design and Prediction

2019 ◽  
Author(s):  
Madhumita Rano ◽  
Sumanta K Ghosh ◽  
Debashree Ghosh
Keyword(s):  
Triplet State ◽  
Small Molecules ◽  
In Silico ◽  
Qualitative Agreement ◽  
Rational Design ◽  
Polyaromatic Hydrocarbons ◽  
Spin Hamiltonian ◽  
Spin Frustration ◽  
Computationally Efficient ◽  
High Level

<div>Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.</div>

scholarly journals Rational Design and Synthesis of Right-Handed d-Sulfono-γ-AApeptide Helical Foldamers as Potent Inhibitors of Protein–Protein Interactions

2020 ◽  
Vol 85 (16) ◽  
pp. 10552-10560
Author(s):  
Peng Sang ◽  
Yan Shi ◽  
Pirada Higbee ◽  
Minghui Wang ◽  
Sami Abdulkadir ◽  
...  
Keyword(s):  
Protein Interactions ◽  
Rational Design ◽  
Protein Protein Interactions ◽  
Design And Synthesis

scholarly journals Rational design of potent anti-COVID-19 main protease drugs: An extensive multi-spectrum in silico approach

2021 ◽  
Vol 330 ◽  
pp. 115636
Author(s):  
Sajjad Ahmad ◽  
Yasir Waheed ◽  
Saba Ismail ◽  
Muzammil Hasan Najmi ◽  
Jawad Khaliq Ansari
Keyword(s):  
In Silico ◽  
Rational Design ◽  
Main Protease

Rational design and synthesis of novel Syk-kinase inhibitors

2012 ◽  
Vol 22 (2) ◽  
pp. 73-74 ◽  
Author(s):  
Alexey A. Zeifman ◽  
Ilya Yu. Titov ◽  
Igor V. Svitanko ◽  
Tatiana V. Rakitina ◽  
Aleksey V. Lipkin ◽  
...  
Keyword(s):  
Rational Design ◽  
Kinase Inhibitors ◽  
Design And Synthesis ◽  
Syk Kinase

Rational Design of Macrolides by Virtual Screening of Combinatorial Libraries Generated through in Silico Manipulation of Polyketide Synthases

2006 ◽  
Vol 49 (6) ◽  
pp. 2077-2087 ◽  
Author(s):  
Sergey B. Zotchev ◽  
Alla V. Stepanchikova ◽  
Anastasia P. Sergeyko ◽  
Boris N. Sobolev ◽  
Dmitrii A. Filimonov ◽  
...  
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
Rational Design ◽  
Combinatorial Libraries ◽  
Polyketide Synthases

Rational design and synthesis of multimorphology mesoporous carbon@silica nanoparticles with tailored structure

Carbon ◽  
2021 ◽  
Author(s):  
Yajuan Zhao ◽  
Haolin Lyu ◽  
Yujie Liu ◽  
Wenjie Liu ◽  
Yong Tian ◽  
...  
Keyword(s):  
Silica Nanoparticles ◽  
Mesoporous Carbon ◽  
Rational Design ◽  
Design And Synthesis

scholarly journals Rational Design and Synthesis of a Novel Anti-leukemic Agent Targeting Bruton′s Tyrosine Kinase (BTK), LFM-A13 [α-Cyano-β-Hydroxy-β-Methyl-N-(2,5-Dibromophenyl)Propenamide]

1999 ◽  
Vol 274 (14) ◽  
pp. 9587-9599 ◽  
Author(s):  
Sandeep Mahajan ◽  
Sutapa Ghosh ◽  
Elise A. Sudbeck ◽  
Yaguo Zheng ◽  
Suzanne Downs ◽  
...  
Keyword(s):  
Tyrosine Kinase ◽  
Rational Design ◽  
Design And Synthesis
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