Concepedia

Structure-guided discovery of potent and dual-acting human parainfluenza virus haemagglutinin–neuraminidase inhibitors

Patrice Guillon, Larissa Dirr, Ibrahim M. El‐Deeb, Moritz Winger, Benjamin Bailly, Thomas Haselhorst, Jeffrey C. Dyason, Mark von Itzstein

Nature Communications · 2014 · 49 citations · 46 references

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References

46

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

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

, , +11

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

Andrew C. Wallace, Roman A. Laskowski, Janet M. Thornton · Protein Engineering Design and Selection · 1995 · 5.7K citations

, , +14

A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6

Chris Oostenbrink, Alessandra Villa, Alan E. Mark et al. · Journal of Computational Chemistry · 2004 · 3.7K citations

, , +17

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

Nathan Schmid, Andreas P. Eichenberger, Alexandra Choutko et al. · European Biophysics Journal · 2011 · 2.5K citations · Full text

, , +4