Concepedia

Structure and properties of dicarboxylic acids at hexane/water interface: A molecular dynamics study

Siddhesh Kamat, R.F. Lin, Yee C. Chiew

Colloids and Surfaces A Physicochemical and Engineering Aspects · 2019 · 10 citations · 38 references

DOI

Concepts

References

38

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

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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

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Canonical sampling through velocity rescaling

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

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

William L. Jorgensen, David S. Maxwell, Julian Tirado‐Rives · Journal of the American Chemical Society · 1996 · 15.3K citations

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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk, Szilárd Páll, Roland Schulz et al. · Bioinformatics · 2013 · 7.6K citations · Full text

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