Concepedia

Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method

Kothandaraman Rajkumar, V. Gokulakrishnan, S. Anand, R.R. Durga

Journal of Molecular Structure · 2023 · 17 citations · 72 references

DOI

Concepts

References

72

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

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VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

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Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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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

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