IR spectra of N-methylacetamide in water predicted by combined quantum mechanical/molecular mechanical molecular dynamics simulations

2005 ◽  
Vol 123 (13) ◽  
pp. 134503 ◽  
Author(s):  
Seongeun Yang ◽  
Minhaeng Cho
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Molecular Dynamics Simulations ◽  
Quantum Mechanical ◽  
Dynamics Simulations

scholarly journals Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2685 ◽  
Author(s):  
Weihua Wang ◽  
Wenling Feng ◽  
Wenliang Wang ◽  
Ping Li
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Ab Initio Molecular Dynamics ◽  
Hyperfine Coupling Constants ◽  
Dynamics Simulations ◽  
Ch Radical

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant thermodynamic and kinetic parameters in the possible reaction pathways have been discussed as well as the IR spectra and hyperfine coupling constants (hfcc’s) of the major products. Different from the reaction of the CH radical with 2,3,7,8-tetrachlorodibenzofuran, CH radical can attack all the C-C bonds of TCDD to form an initial intermediate barrierlessly via the cycloaddition mechanism. After then, the introduced C-H bond can be further inserted into the C-C bond of TCDD, resulting in the formation of a seven-membered ring structure. The whole reactions are favorable thermodynamically and kinetically. Moreover, the major products have been verified by ab initio molecular dynamics simulations. The distinct IR spectra and hyperfine coupling constants of the major products can provide some help for their experimental detection and identification. In addition, the reactivity of the CH radical toward the F- and Br-substituted TCDDs has also been investigated. Hopefully, the present findings can provide new insights into the reactivity of the CH radical in the transformation of TCDD-like dioxins.

scholarly journals Hybrid Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of HIV-1 Integrase/Inhibitor Complexes

2007 ◽  
Vol 93 (10) ◽  
pp. 3613-3626 ◽  
Author(s):  
Nadtanet Nunthaboot ◽  
Somsak Pianwanit ◽  
Vudhichai Parasuk ◽  
Jerry O. Ebalunode ◽  
James M. Briggs ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Integrase Inhibitor ◽  
Quantum Mechanical ◽  
Dynamics Simulations ◽  
Hiv 1

Quantum Mechanical and Molecular Dynamics Simulations of Dual-Amino-Acid Ionic Liquids for CO2 Capture

2016 ◽  
Vol 120 (49) ◽  
pp. 27734-27745 ◽  
Author(s):  
Abdul Rajjak Shaikh ◽  
Hamed Karkhanechi ◽  
Eiji Kamio ◽  
Tomohisa Yoshioka ◽  
Hideto Matsuyama
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Quantum Mechanical ◽  
Dynamics Simulations
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