Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential

2021 ◽  
Vol 61 (9) ◽  
pp. 4613-4629
Author(s):  
Yongguang Zhang ◽  
Yang Jiang ◽  
Yejie Qiu ◽  
Haiyang Zhang
Keyword(s):  
Point Charge ◽  
Rational Design ◽  
Metal Cations ◽  
Point Charge Models ◽  
Lennard Jones

scholarly journals Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

2013 ◽  
Vol 9 (6) ◽  
pp. 2733-2748 ◽  
Author(s):  
Pengfei Li ◽  
Benjamin P. Roberts ◽  
Dhruva K. Chakravorty ◽  
Kenneth M. Merz
Keyword(s):  
Rational Design ◽  
Metal Cations ◽  
Particle Mesh Ewald ◽  
Lennard Jones ◽  
Explicit Solvent

scholarly journals Rational design of aggregation-induced emission sensor based on Rhodamine B for turn-on sensing of trivalent metal cations, reversible data protection, and bioimaging

2019 ◽  
Vol 3 (1) ◽  
pp. 151-160 ◽  
Author(s):  
Hai-Xia Yu ◽  
Junge Zhi ◽  
Zheng-Feng Chang ◽  
Tianjiao Shen ◽  
Wei-Lu Ding ◽  
...  
Keyword(s):  
Rhodamine B ◽  
Data Protection ◽  
Rational Design ◽  
Thiophene Ring ◽  
Metal Cations ◽  
Trivalent Metal ◽  
Active Molecule ◽  
Aggregation Induced Emission ◽  
Turn On

A novel AIE-active molecule (TPEThRB) composed of a tetraphenylethene unit as a AIE factor, Rhodamine spirolactam as a receptor, and thiophene ring as a conjugated electron-rich linker was obtained.

Opsin shifts in bovine rhodopsin and bacteriorhodopsin. Comparison of two external point-charge models

1980 ◽  
Vol 102 (27) ◽  
pp. 7947-7949 ◽  
Author(s):  
Michael G. Motto ◽  
Mordechai Sheves ◽  
Kazuo Tsujimoto ◽  
Valeria Balogh-Nair ◽  
Koji Nakanishi
Keyword(s):  
Point Charge ◽  
Point Charge Models ◽  
Bovine Rhodopsin ◽  
External Point
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