Concepedia

Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach

Dipta Dey, Partha Biswas, Priyanka Paul, Shafi Mahmud, Tanzila Ismail Ema, Arysha Alif Khan, Shahlaa Zernaz Ahmed, Mohammad Mehedi Hasan, Abu Saim Mohammad Saikat, Babry Fatema,

Molecular Diversity · 2022 · 41 citations · 65 references

DOI

Concepts

References

65

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

, , +13

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

, , +17

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Antoine Daina, Olivier Michielin, Vincent Zoete · Scientific Reports · 2017 · 17.1K citations · Full text

, , +16

New ways to boost molecular dynamics simulations

Elmar Krieger, Gert Vriend · Journal of Computational Chemistry · 2015 · 1.1K citations · Full text

, , +17

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

The Journal of Chemical Physics · 2020 · 887 citations · Full text

, , +17