Concepedia

Effect of surfactants on the interaction of phenol with laccase: Molecular docking and molecular dynamics simulation studies

Yujie Liu, Zhifeng Liu, Guangming Zeng, Ming Chen, Yilin Jiang, Binbin Shao, Zhigang Li, Yang Liu

Journal of Hazardous Materials · 2018 · 97 citations · 49 references

DOI

Concepts

References

49

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 · 30.7K 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 · 26.8K citations · Full text

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LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

Roman A. Laskowski, Mark B. Swindells · Journal of Chemical Information and Modeling · 2011 · 6.5K citations

, , +17

<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

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

Nathan Schmid, Andreas P. Eichenberger, Alexandra Choutko et al. · European Biophysics Journal · 2011 · 2.5K citations · Full text

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