Understanding Miltefosine-Membrane Interactions using Molecular Dynamics Simulations

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

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

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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

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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

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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 · 5.7K citations · Full text

Natural Sciences, Biophysics, Chemistry +17