Accelerating the prediction and discovery of peptide hydrogels with human-in-the-loop

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 25K citations · Full text

Massively-parallel Computing, Engineering, Computational Biology +12

GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · Computer Physics Communications · 1995 · 10.2K citations

Engineering, Parallel Programming, Computational Chemistry +4

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

A note on a general definition of the coefficient of determination

N. J. D. Nagelkerke · Biometrika · 1991 · 5.6K citations

Measurement Theory, Measurement, Statistical Foundation +18

An Introduction to Kernel and Nearest-Neighbor Nonparametric Regression

Naomi Altman · The American Statistician · 1992 · 4.9K citations

Regression Curve, Engineering, Data Science +15