Concepedia

Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

Y. Sheena Mary, C. Yohannan Panicker, Thies Thiemann, Mariam Al-Azani, Abdulaziz A. Al‐Saadi, C. Van Alsenoy, K. Raju, Javeed Ahmad War, Sangeeta Srivastava

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2015 · 19 citations · 50 references

DOI

Concepts

References

50

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

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.2K citations

, , +17

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.7K citations

, , +22

Absolute hardness: companion parameter to absolute electronegativity

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

, , +16

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.7K citations

, , +17