Concepedia

Computational and Biochemical Docking of the Irreversible Cocaine Analog RTI 82 Directly Demonstrates Ligand Positioning in the Dopamine Transporter Central Substrate-binding Site

Rejwi Dahal, Akula Bala Pramod, Babita Sharma, Danielle Krout, James D. Foster, Joo Hwan, Jianjing Cao, Amy Hauck Newman, John R. Lever, Roxanne A. Vaughan,

Journal of Biological Chemistry · 2014 · 26 citations · 93 references

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References

93

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 64.1K citations

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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

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The PyMOL Molecular Graphics System

Warren L. DeLano · Medical Entomology and Zoology · 2002 · 18.1K citations

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LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 16.6K citations

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GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 15.8K citations

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