Concepedia

The influence of N-alkyl chains in benzoyl-thiourea derivatives on urease inhibition: Soil studies and biophysical and theoretical investigations on the mechanism of interaction

Maria Célia Tavares, Igor José dos Santos Nascimento, Thiago Mendonça de Aquino, Tiago O. Brito, Fernando Macedo, Luzia V. Modolo, Ângelo de Fátima, Josué Carinhanha Caldas Santos

Biophysical Chemistry · 2023 · 12 citations · 51 references

DOI

Concepts

References

51

The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations

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GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · Computer Physics Communications · 1995 · 10.5K citations

, , +10

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

, , +14

<i>g_mmpbsa</i>—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Rashmi Kumari, Rajendra Kumar · Journal of Chemical Information and Modeling · 2014 · 4.8K citations

, , +17

Improved protein–ligand docking using GOLD

Marcel L. Verdonk, Jason C. Cole, Michael J. Hartshorn et al. · Proteins Structure Function and Bioinformatics · 2003 · 3K citations · Full text

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