Concepedia

Cation-pi interaction: A strategy for enhancing the performance of graphene-based drug delivery systems

Ameneh Zaboli, ‪Heidar Raissi, Farzaneh Farzad, Hassan Hashemzadeh

Inorganic Chemistry Communications · 2022 · 15 citations · 38 references

DOI

Concepts

References

38

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

, , +17

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

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