The removal of Pb2+ from aqueous solution using mangosteen peel activated carbon: Isotherm, kinetic, thermodynamic and binding energy calculation

2021 ◽  
Vol 12 ◽  
pp. 100524
Author(s):  
Panita Kongsune ◽  
Supaporn Rattanapan ◽  
Rungroj Chanajaree
Keyword(s):  
Aqueous Solution ◽  
Activated Carbon ◽  
Binding Energy ◽  
Energy Calculation ◽  
Mangosteen Peel ◽  
Binding Energy Calculation

scholarly journals Exciton and Bi-exciton Binding Energy Calculation in a Core Shell Quantum Dot

2021 ◽  
Vol 1080 (1) ◽  
pp. 012012
Author(s):  
Shivani Rana ◽  
Sanjib Kabi ◽  
Kamakhya Prakash Misra ◽  
Saikat Chattopadhyay
Keyword(s):  
Binding Energy ◽  
Quantum Dot ◽  
Exciton Binding Energy ◽  
Core Shell ◽  
Energy Calculation ◽  
Binding Energy Calculation

scholarly journals Exchange Perturbation Theory for Multiatomic Electron System and Its Application to Spin Arrangement in Manganite Chains

2011 ◽  
Vol 2011 ◽  
pp. 1-11 ◽  
Author(s):  
E. V. Orlenko ◽  
T. S. Orlova ◽  
F. E. Orlenko ◽  
G. G. Zegrya
Keyword(s):  
Perturbation Theory ◽  
Binding Energy ◽  
Electron System ◽  
Total Spin ◽  
Energy Calculation ◽  
First Principle ◽  
Hamiltonian Form ◽  
Spin Arrangement ◽  
Binding Energy Calculation ◽  
Good Agreement

A new methodology of binding energy calculation with respect to different spin arrangements for a multiatomic electron system is developed from the first principle in the frame of the exchange perturbation theory (EPT). We developed EPT formalism in the general form of the Rayleigh-Srchödinger expansion with a symmetric Hamiltonian, taking into account an exchange and nonadditive contributions of a superexchange interaction. The expressions of all corrections to the energy and wave function were reduced to the nonsymmetric Hamiltonian form. The EPT method is extended for the case of degeneracy in the total spin of a system. As an example of the application of the developed EPT formalism for the degeneracy case, spin arrangements were considered for the key –O– (: Mn3+ or Mn4+) fragments in manganites. In –O– for La1/3Ca2/3MnO3 are in good agreement the obtained estimations of Heisenberg parameter and binding energy with the available experimental data.

scholarly journals Binding Energy Calculation of Patchouli Alcohol Isomer Cyclooxygenase Complexes Suggested as COX-1/COX-2 Selective Inhibitor

2014 ◽  
Vol 2014 ◽  
pp. 1-12 ◽  
Author(s):  
Sentot Joko Raharjo ◽  
Chanif Mahdi ◽  
Nurdiana Nurdiana ◽  
Takheshi Kikuchi ◽  
Fatchiyah Fatchiyah
Keyword(s):  
Binding Energy ◽  
Molecular Dynamic ◽  
Molecular Interaction ◽  
3D Structure ◽  
Structural Features ◽  
Energy Calculation ◽  
Patchouli Alcohol ◽  
Binding Energy Calculation ◽  
Cox 2 ◽  
Cox 1

To understand the structural features that dictate the selectivity of the two isoforms of the prostaglandin H2 synthase (PGHS/COX), the three-dimensional (3D) structure of COX-1/COX-2 was assessed by means of binding energy calculation of virtual molecular dynamic with using ligand alpha-Patchouli alcohol isomers. Molecular interaction studies with COX-1 and COX-2 were done using the molecular docking tools by Hex 8.0. Interactions were further visualized by using Discovery Studio Client 3.5 software tool. The binding energy of molecular interaction was calculated by AMBER12 and Virtual Molecular Dynamic 1.9.1 software. The analysis of the alpha-Patchouli alcohol isomer compounds showed that all alpha-Patchouli alcohol isomers were suggested as inhibitor of COX-1 and COX-2. Collectively, the scoring binding energy calculation (with PBSA Model Solvent) of alpha-Patchouli alcohol isomer compounds (CID442384, CID6432585, CID3080622, CID10955174, and CID56928117) was suggested as candidate for a selective COX-1 inhibitor and CID521903 as nonselective COX-1/COX-2.

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