Concepedia

Selective G-quadruplex stabilizers: Schiff-base metal complexes with anticancer activity

Alessio Terenzi, Riccardo Bonsignore, Angelo Spinello, Carla Gentile, Annamaria Martorana, Cosimo Ducani, Björn Högberg, Anna Maria Almerico, Antonino Lauria, Giampaolo Barone

RSC Advances · 2014 · 97 citations · 57 references

DOI

Concepts

Abstract

Molecular dynamics simulations and quantum mechanics/molecular mechanics calculations provided a mechanism for G-quadruplex binding of three transition metal complexes.

References

57

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

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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

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Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

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

GROMACS: Fast, flexible, and free

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

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