Concepedia

Selection of a GPER1 Ligand via Ligand-based Virtual Screening Coupled to Molecular Dynamics Simulations and Its Anti-proliferative Effects on Breast Cancer Cells

Alberto Martínez-Muñoz, Berenice Prestegui-Martel, David Méndez-Luna, Manuel Jonathan Fragoso-Vázquez, José Rubén García-Sánchez, Martiniano Bello, Marlet Martínez‐Archundia, Alma Chávez‐Blanco, Alfonso Dueñas‐González, Irene Mendoza-Lujambio,

Anti-Cancer Agents in Medicinal Chemistry · 2018 · 19 citations · 42 references

Abstract

Concentration-dependent inhibition of cell proliferation occurred with G1-PABA in the assayed cell lines and could be due to its action on GPER1.

References

42

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 · 29.8K citations · Full text

Numerical Analysis, Engineering, Electrostatic Energies +18

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 23.9K citations · Full text

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 18.8K citations

Crystal Structure, Engineering, Amber Force Fields +18

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation · 2015 · 10.6K citations · Full text

Structural Bioinformatics, Biomolecular Structure Prediction, Amber Ff12sb Parameter +24

The Amber biomolecular simulation programs

David A. Case, Thomas E. Cheatham, Tom Darden et al. · Journal of Computational Chemistry · 2005 · 9.4K citations · Full text