Concepedia

Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug

Christina Susan Abraham, S. Muthu, Johanan Christian Prasana, Sanja J. Armaković, Stevan Armaković, Fathima Rizwana B, Ben Geoffrey A S

Computational Biology and Chemistry · 2018 · 48 citations · 85 references

DOI

Concepts

References

85

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Multiwfn: A multifunctional wavefunction analyzer

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

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