scholarly journals An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory

2021 ◽  
Vol 155 (6) ◽  
pp. 064104
Author(s):  
Kazuo Takatsuka ◽  
Yasuki Arasaki
Keyword(s):  
Frontier Orbital ◽  
Orbital Theory ◽  
Electronic Wavefunctions

Biodegradation Mechanism of Anionic Polyacrylamide in Coal Preparation Using Molecular Simulation

2021 ◽  
Author(s):  
Fanglue Wang ◽  
Dongchen Zhang ◽  
Xuefeng Wu ◽  
Shengsong Deng
Keyword(s):  
Hydrophobic Interactions ◽  
Interaction Mechanism ◽  
Docking Study ◽  
Binding Modes ◽  
Frontier Orbital ◽  
Orbital Theory ◽  
Orbital Analysis ◽  
Insight Into ◽  
Anionic Polyacrylamide ◽  
Rhodococcus Sp

Abstract Biodegradation of anionic polyacrylamide (HPAM) and polyacrylate (PAA) by key enzymes, such as amidase and bacterial laccase, have been reported. However, the interaction mechanism between HPAM or PAA and enzymes is still poorly unclear. Here, docking study was undertook to demonstrate the binding modes and interaction details for degradation of HPAM or PAA. Then, bioactivities between PAA and HPAM were compared with frontier orbital theory. The docking results showed that HPAM completely buried in pocket of Rhodococcus sp. N-771 amidase (Rh Amidase), while most of PAA molecule exposed outside pocket of Bacillus subtilis laccase ( B. subtilis laccase ), further suggesting PAA was much more difficult to degrade than HPAM. Hydrophobic interactions and hydrogen bonds were necessary for stabilizing HPAM-Rh Amidase or PAA- B. subtilis laccase complex. The frontier orbital analysis indicated that bioactivity of PAA was higher than that of PAA. These findings provide an insight into enzyme-catalyzed degradation of HPAM. It is helpful in designing highly efficient enzymes against HPAM or PAA to protect environment.

Quantitative frontier orbital theory

1982 ◽  
Vol 86 (4) ◽  
pp. 301-314 ◽  
Author(s):  
Robert J. Elliott ◽  
Valerie Sackwild ◽  
W.Graham Richards
Keyword(s):  
Frontier Orbital ◽  
Orbital Theory

Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory

2020 ◽  
Vol 124 (5) ◽  
pp. 3322-3331 ◽  
Author(s):  
Kazuki Okazawa ◽  
Yuta Tsuji ◽  
Kazunari Yoshizawa
Keyword(s):  
Single Molecule ◽  
Frontier Orbital ◽  
Orbital Theory ◽  
Parallel Circuits
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