Concepedia

Interaction and binding mechanism of cyanidin-3-O-glucoside to lysozyme in varying pH conditions: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches

Hailong Gui, Qiao Jiang, Jinlong Tian, Zang Zhihuan, Shufang Yang, Yiyun Yang, Meili Xin, Min Zhao, Jian Dai, Bin Li

Food Chemistry · 2023 · 36 citations · 21 references

DOI

Concepts

References

21

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

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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

, , +11

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

, , +17

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

Berk Hess · Journal of Chemical Theory and Computation · 2007 · 4.1K citations

, , +14