Concepedia

Inhibition mechanism of L,D-transpeptidase 5 in presence of the β-lactams using ONIOM method

Gideon F. Tolufashe, Victor T. Sabe, Collins U. Ibeji, Monsurat M. Lawal, Thavendran Govender, Glenn E. M. Maguire, Gyanu Lamichhane, Hendrik G. Kruger, Bahareh Honarparvar

Journal of Molecular Graphics and Modelling · 2018 · 12 citations · 39 references

DOI

Concepts

References

39

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

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Viktor Horn̆ák, Robert Abel, Asim Okur et al. · Proteins Structure Function and Bioinformatics · 2006 · 7.1K citations · Full text

, , +17

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

John J. Irwin, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2004 · 4.1K citations · Full text

, , +15

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K. Suzie Byun et al. · Journal of Molecular Structure THEOCHEM · 1999 · 2.1K citations

, , +8

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Lars Goerigk, Stefan Grimme · Physical Chemistry Chemical Physics · 2011 · 2K citations

, , +16