scholarly journals Application of the Transfer Matrix Method to the Hückel Molecular Orbital Analysis of Complex Conjugated Molecules

1972 ◽  
Vol 48 (3) ◽  
pp. 808-825 ◽  
Author(s):  
Yuji Jido ◽  
Takashi Inagaki ◽  
Hideo Fukutome
Keyword(s):  
Molecular Orbital ◽  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Conjugated Molecules ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Effect of the intramolecular hydrogen bond in the active metabolite analogs of leflunomide for blocking the Plasmodium falciparum dihydroorotate dehydrogenase enzyme: QTAIM, NBO, and docking study

2020 ◽  
Vol 16 ◽  
Author(s):  
Reihaneh Heidarian ◽  
Mansoureh Zahedi-Tabrizi
Keyword(s):  
Hydrogen Bond ◽  
Plasmodium Falciparum ◽  
Molecular Orbital ◽  
Intramolecular Hydrogen Bond ◽  
Active Metabolite ◽  
Chemical Hardness ◽  
Dihydroorotate Dehydrogenase ◽  
Molecular Orbital Analysis ◽  
Intramolecular Hydrogen ◽  
Orbital Analysis

: Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme. In this investigation, the strength of intramolecular hydrogen bond (IHB) in five analogs of TFM (ATFM) has been analyzed employing density functional theory (DFT) using B3LYP/6-311++G (d, p) level and molecular orbital analysis in the gas phase and water solution. A detailed electronic structure study has been performed using the quantum theory of atoms in molecules (QTAIM) and the hydrogen bond energies (EHB) of stable conformer obtained in the range of 76-97 kJ/mol, as a medium hydrogen bond. The effect of substitution on the IHB nature has been studied by natural bond orbital analysis (NBO). 1H NMR calculations show an upward trend in the proton chemical shift of the enolic proton in the chelated ring (14.5 to 15.7ppm) by increasing the IHB strength. All the calculations confirmed the strongest IHB in 5-F-ATFM and the weakest IHB in 2-F-ATFM. Molecular orbital analysis, including the HOMO-LUMO gap and chemical hardness, was performed to compare the reactivity of inhibitors. Finally, molecular docking analysis was carried out to identify the potency of inhibition of these compounds against PfDHODH enzyme.

The transfer matrix method for lattice proteins—an application with cooperative interactions

Polymer ◽  
2004 ◽  
Vol 45 (2) ◽  
pp. 707-716 ◽  
Author(s):  
Andrzej Kloczkowski ◽  
Taner Z. Sen ◽  
Robert L. Jernigan
Keyword(s):  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Cooperative Interactions ◽  
Lattice Proteins

A Modified Transfer Matrix Method for Asymmetric Rotor-Bearing Systems

1994 ◽  
Vol 116 (3) ◽  
pp. 309-317 ◽  
Author(s):  
Yuan Kang ◽  
An-Chen Lee ◽  
Yuan-Pin Shih
Keyword(s):  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Harmonic Balance Method ◽  
Continuous System ◽  
Euler Beam ◽  
Rotating Shaft ◽  
Rotor Bearing ◽  
Asymmetric Rotor ◽  
Steady State Responses

A modified transfer matrix method (MTMM) is developed to analyze rotor-bearing systems with an asymmetric shaft and asymmetric disks. The rotating shaft is modeled by a Rayleigh-Euler beam considering the effects of the rotary inertia and gyroscopic moments. Specifically, a transfer matrix of the asymmetric shaft segments is derived in a continuous-system sense to give accurate solutions. The harmonic balance method is incorporated in the transfer matrix equations, so that steady-state responses of synchronous and superharmonic whirls can be determined. A numerical example is presented to demonstrate the effectiveness of this approach.

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