Concepedia

Spectroscopic (IR, Raman, UV, NMR) characterization and investigation of reactive properties of pyrazine-2-carboxamide by anti-bacterial, anti-mycobacterial, Fukui function, molecular docking and DFT calculations

H. Marshan Robert, D. Usha, M. Amalanathan, R. Geetha

Chemical Data Collections · 2020 · 17 citations · 47 references

DOI

Concepts

References

47

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

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 35.1K citations · Full text

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 23.9K citations · Full text

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 22.5K citations

, , +16

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.6K citations

, , +16

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.1K citations

, , +14