Concepedia

Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane

Roberto Menichetti, Kurt Kremer, Tristan Bereau

Biochemical and Biophysical Research Communications · 2017 · 26 citations · 46 references

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Concepts

References

46

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

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

, , +11

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

, , +17

THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen et al. · Journal of Computational Chemistry · 1992 · 6.9K citations

, , +17

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

G. M. Torrie, J. P. Valleau · Journal of Computational Physics · 1977 · 6.2K citations

, , +12