Concepedia

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2019 · 133 citations · 79 references

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Concepts

References

79

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K 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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PROCHECK: a program to check the stereochemical quality of protein structures

Roman A. Laskowski, Malcolm W. MacArthur, D. S. Moss et al. · Journal of Applied Crystallography · 1993 · 24.6K citations

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

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