Concepedia

Antileishmanial activity of 4-phenyl-1-[2-(phthalimido-2-yl)ethyl]-1H-1,2,3-triazole (PT4) derivative on Leishmania amazonensis and Leishmania braziliensis: In silico ADMET, in vitro activity, docking and molecular dynamic simulations

Vanderlan Nogueira Holanda, Welson Vicente da Silva, Pedro Henrique do Nascimento, Sérgio Ruschi Bergamachi Silva, Paulo E. Cabral Filho, Shalom Pôrto de Oliveira Assis, César Augusto da Silva, Ronaldo N. de Oliveira, Regina Célia Bressan Queiroz de Figueiredo, Vera Lúcia de Menezes Lima

Bioorganic Chemistry · 2020 · 36 citations · 49 references

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Concepts

References

49

Rapid colorimetric assay for cellular growth and survival: Application to proliferation and cytotoxicity assays

Tim R. Mosmann · Journal of Immunological Methods · 1983 · 54.9K 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 · 35.1K citations · Full text

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 29.8K citations · Full text

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

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 25K citations · Full text

, , +12

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 17.5K citations · Full text

, , +17