Concepedia

Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations

Abdul-Quddus Kehinde Oyedele, Abdeen Tunde Ogunlana, Ibrahim Damilare Boyenle, Najahtulahi Opeyemi Ibrahim, Ibrahim Olajide Gbadebo, Nurudeen Owolabi, Ashiru Mojeed Ayoola, Ann Christopher Francis, Olajumoke Eyinade, Temitope Isaac Adelusi

Molecular Diversity · 2022 · 13 citations · 39 references

DOI

Concepts

References

39

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

, , +17

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

, , +13

GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

, , +17

Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Richard A. Friesner, Jay L. Banks, Robert B. Murphy et al. · Journal of Medicinal Chemistry · 2004 · 9.9K citations

, , +17

Lead- and drug-like compounds: the rule-of-five revolution

Christopher A. Lipinski · Drug Discovery Today Technologies · 2004 · 6.1K citations

, , +14