Crystal structure, vibrational and DFT simulation studies of melaminium dihydrogen phosphite monohydrate

2013 ◽  
Vol 1045 ◽  
pp. 160-170 ◽  
Author(s):  
V. Arjunan ◽  
M. Kalaivani ◽  
M.K. Marchewka ◽  
S. Mohan
Keyword(s):  
Crystal Structure ◽  
Simulation Studies ◽  
Dft Simulation

Synthesis, crystal structure, and vibrational and DFT simulation studies of benzylammonium dihydrogen phosphite

2018 ◽  
Vol 123 ◽  
pp. 150-156 ◽  
Author(s):  
Asma Ben Rached ◽  
Wassim Maalej ◽  
Philippe Guionneau ◽  
Nathalie Daro ◽  
Tahar Mhiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Simulation Studies ◽  
Dft Simulation

scholarly journals Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

2021 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary
Keyword(s):  
Metal Clusters ◽  
Gold Cluster ◽  
Metal Cluster ◽  
Dft Method ◽  
Adamantane Derivative ◽  
Simulation Studies ◽  
Transition Metal Clusters ◽  
Gold Nanocluster ◽  
Dft Simulation ◽  
Drug Complex

Abstract Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

Molecular Modeling and Virtual Screening of Molecular Inhibitors for Leptospiral Collagenase

2021 ◽  
Author(s):  
Vikram Kumar ◽  
Nagesh Srikaku ◽  
Veeranarayanan Surya Aathmanathan ◽  
Padikara K Satheeshkumar ◽  
Madanan Gopalakrishnan Madathiparambil ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Modeling ◽  
Active Site ◽  
Binding Sites ◽  
Catalytic Site ◽  
Simulation Studies ◽  
C Terminus ◽  
Ligand Binding Sites ◽  
N Terminus ◽  
The Stability

Abstract Collagenase is a virulence factor which facilitates the invasion of pathogenic Leptospira into the host. In the present study, the model of Leptopsiral collagenase was constructed by employing threading method with the crystal structure of collagenase G. Three ligand binding sites at N- terminus, catalytic site and C-terminus were predicted by Metapocket server. Among sixty seven inhibitors from the ChEBI and Zinc databases, Protohypericin is predicted as the best inhibitor since it binds at the catalytic site of Leptopsiral collagenase. Molecular dynamic simulation studies validated the stability of interaction between the active site of Leptospiral collagenase and Protohypericin. The docking and molecular simulation studies corroborated the potential of the ligand to curb leptospiral infection.

Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters – DFT simulation studies

2022 ◽  
Vol 345 ◽  
pp. 118242
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary ◽  
Zakir Ullah ◽  
Hyung Wook Kwon
Keyword(s):  
Solvent Effects ◽  
Metal Clusters ◽  
Adsorption Behavior ◽  
Simulation Studies ◽  
Triazole Derivative ◽  
Dft Simulation

Adsorption and binding of capping molecules for highly luminescent CdSe nanocrystals – DFT simulation studies

Nanoscale ◽  
2010 ◽  
Vol 2 (12) ◽  
pp. 2679 ◽  
Author(s):  
Hung-Lung Chou ◽  
Chih-Hsiang Tseng ◽  
K. Chandrasekara Pillai ◽  
Bing-Joe Hwang ◽  
Liang-Yih Chen
Keyword(s):  
Cdse Nanocrystals ◽  
Simulation Studies ◽  
Dft Simulation

Surface Related Emission in CdS Quantum Dots. DFT Simulation Studies

2011 ◽  
Vol 115 (43) ◽  
pp. 20856-20863 ◽  
Author(s):  
Hung-Lung Chou ◽  
Chia-Hung Tseng ◽  
K. Chandrasekara Pillai ◽  
Bing-Joe Hwang ◽  
Liang-Yih Chen
Keyword(s):  
Quantum Dots ◽  
Simulation Studies ◽  
Cds Quantum Dots ◽  
Dft Simulation
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