Concepedia

Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

V.S. Jeba Reeda, S. Sakthivel, P. Divya, Saleem Javed, V. Bena Jothy

Journal of Molecular Structure · 2023 · 81 citations · 58 references

References

58

VMD: Visual molecular dynamics

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

Natural Sciences, Biophysics, Physics +12

Multiwfn: A multifunctional wavefunction analyzer

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

Natural Sciences, Chemistry, Visualization +15

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

Life Sciences, Bioinformatics, Molecular Biology +17

Revealing Noncovalent Interactions

Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society · 2010 · 9.3K citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Lead- and drug-like compounds: the rule-of-five revolution

Christopher A. Lipinski · Drug Discovery Today Technologies · 2004 · 6.1K citations

Pharmacy, Chemistry, Medicinal Chemistry +14