Concepedia

In Silico study of the active site of Helicobacter pylori urease and its inhibition by hydroxamic acids

Richa Arora, Upasana Issar, Rita Kakkar

Journal of Molecular Graphics and Modelling · 2018 · 32 citations · 40 references

DOI

Concepts

References

40

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

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A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

William C. Swope, Hans Christian Andersen, Peter H. Berens et al. · The Journal of Chemical Physics · 1982 · 4K citations

, , +17

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

Hans Christian Andersen · Journal of Computational Physics · 1983 · 3.1K citations

, , +12

MMFF VI. MMFF94s option for energy minimization studies

Thomas A. Halgren · Journal of Computational Chemistry · 1999 · 1.2K citations

, , +14

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries

Thomas A. Halgren · Journal of Computational Chemistry · 1999 · 719 citations

, , +13