Concepedia

Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

Renyer A. Costa, Priscilla Olliveira Pitt, Maria Lúcia B. Pinheiro, Kélson Mota Teixeira de Oliveira, Kahlil Schwanka Salomé, Andersson Barison, Emmanoel Vilaça Costa

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2016 · 83 citations · 28 references

DOI

Concepts

References

28

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 · 37.1K citations · Full text

, , +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 · 10.8K citations

, , +17

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

, , +4

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

, , +3

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

John P. Perdew, Robert G. Parr, Mel Levy et al. · Physical Review Letters · 1982 · 3K citations

, , +13