Rational design of a highly efficient irreversible DNA interstrand cross-linking agent based on the pyrrolobenzodiazepine ring system

1992 ◽  
Vol 114 (12) ◽  
pp. 4939-4941 ◽  
Author(s):  
D. Subhas Bose ◽  
Andrew S. Thompson ◽  
Jingshan Ching ◽  
John A. Hartley ◽  
Mark D. Berardini ◽  
...  
Keyword(s):  
Rational Design ◽  
Ring System ◽  
Cross Linking ◽  
Agent Based ◽  
Highly Efficient

Rational Design of Reversible Redox Shuttle for Highly Efficient Light-Driven Microswimmer

ACS Nano ◽  
2020 ◽  
Vol 14 (3) ◽  
pp. 3272-3280 ◽  
Author(s):  
Jizhuang Wang ◽  
Ze Xiong ◽  
Ming Liu ◽  
Xiao-meng Li ◽  
Jing Zheng ◽  
...  
Keyword(s):  
Rational Design ◽  
Highly Efficient ◽  
Reversible Redox ◽  
Redox Shuttle

Rational design of ionic V-MOF with confined Mo species for highly efficient oxidative desulfurization

2021 ◽  
pp. 120594
Author(s):  
Shuo Wang ◽  
Xu Zhang ◽  
Xue Chang ◽  
Meng-Ya Zong ◽  
Cun-Zheng Fan ◽  
...  
Keyword(s):  
Rational Design ◽  
Oxidative Desulfurization ◽  
Highly Efficient

scholarly journals The role of side chains in the interaction of new antitumor pyrimidoacridinetriones with DNA: molecular dynamics simulations.

2000 ◽  
Vol 47 (1) ◽  
pp. 47-57 ◽  
Author(s):  
J Mazerski ◽  
I Antonini ◽  
S Martelli
Keyword(s):  
Molecular Dynamics ◽  
Rational Design ◽  
Md Simulations ◽  
Ring System ◽  
Side Chain ◽  
Side Chains ◽  
Intercalation Complex ◽  
Highly Active ◽  
Simulation Techniques ◽  
Dynamics Simulations

Pyrimidoacridinetriones (PATs) are a new group of highly active antitumor compounds. It seems reasonable to assume that, like for some other acridine derivatives, intercalation into DNA is a necessary, however not a sufficient condition for antitumor activity of these compounds. Rational design of new compounds of this chemotype requires knowledge about the structure of the intercalation complex, as well as about interactions responsible for its stability. Computer simulation techniques such as molecular dynamics (MD) may provide valuable information about these problems. The results of MD simulations performed for three rationally selected PATs are presented in this paper. The compounds differ in the number and position of side chains. Each of the compounds was simulated in two systems: i) in water, and ii) in the intercalation complex with the dodecamer duplex d(GCGCGCGCGCGC)2. The orientation of the side chain in relation to the ring system is determined by the position of its attachment. Orientation of the ring system inside the intercalation cavity depends on the number and position of side chain(s). The conformations of the side chain(s) of all PATs studied in the intercalation complex were found to be very similar to those observed in water.

Rational Design of Chelated Aluminum Complexes toward Highly Efficient and Thermally Stable Electron-Transporting Materials

2014 ◽  
Vol 26 (12) ◽  
pp. 3693-3700 ◽  
Author(s):  
Na Lin ◽  
Juan Qiao ◽  
Lian Duan ◽  
Jie Xue ◽  
Liduo Wang
Keyword(s):  
Rational Design ◽  
Thermally Stable ◽  
Highly Efficient ◽  
Aluminum Complexes

scholarly journals Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts

2020 ◽  
Vol 6 (11) ◽  
pp. eaaz0510 ◽  
Author(s):  
Yonggang Yao ◽  
Zhenyu Liu ◽  
Pengfei Xie ◽  
Zhennan Huang ◽  
Tangyuan Li ◽  
...  
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Calculations ◽  
Great Promise ◽  
Alloy Formation ◽  
Functional Theory ◽  
Excellent Thermal Stability ◽  
Design And Synthesis ◽  
Highly Efficient ◽  
Computational Strategy

Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH3 decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.

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