Ceramides bind VDAC2 to trigger mitochondrial apoptosis

VMD: Visual molecular dynamics

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

Engineering, Visual Molecular Dynamics, Molecular Biology +5

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

Cluster Computing, Engineering, Molecular Biology +21

The NumPy Array: A Structure for Efficient Numerical Computation

Stéfan van der Walt, Steven C. Colbert, Gaël Varoquaux · Computing in Science & Engineering · 2011 · 10.7K citations · Full text

The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations

‪Siewert J. Marrink, Herre Jelger Risselada, S. Yefimov et al. · The Journal of Physical Chemistry B · 2007 · 5.6K citations · Full text

Biophysical Modeling, Proteinlipid Interaction, Engineering +16

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

Naveen Michaud‐Agrawal, Elizabeth J. Denning, Thomas B. Woolf et al. · Journal of Computational Chemistry · 2011 · 4.2K citations · Full text