Concepedia

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

Robert T. McGibbon, Kyle A. Beauchamp, Matthew P. Harrigan, Christoph Klein, Jason Swails, Carlos X. Hernández, Christian R. Schwantes, Lee‐Ping Wang, Thomas J. Lane, Vijay S. Pande

Biophysical Journal · 2015 · 2.6K citations · 32 references

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Concepts

References

32

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

, , +10

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

, , +10

Matplotlib: A 2D Graphics Environment

John D. Hunter · Computing in Science & Engineering · 2007 · 39.6K citations

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Scalable molecular dynamics with NAMD

J. C. Phillips, Rosemary Braun, Wei Wang et al. · Journal of Computational Chemistry · 2005 · 17.4K citations · Full text

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