Concepedia

Syzygium aromaticum (L.) Merr. & L.M.Perry mitigates iron-mediated oxidative brain injury via in vitro, ex vivo, and in silico approaches

Adebola Busola Ojo, Gideon Ampoma Gyebi, O.O. Alabi, Matthew Iyobhebhe, Adedeji Benedict Kayode, Charles Obiora Nwonuma, Oluwafemi Adeleke Ojo

Journal of Molecular Structure · 2022 · 23 citations · 66 references

DOI

Concepts

References

66

VMD: Visual molecular dynamics

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

, , +12

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

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

, , +11

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

, , +9

<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes

Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text

, , +16