Promoting transparency and reproducibility in enhanced molecular simulations

By Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth A. Tribello, Pavel Banás, Alessandro Barducci, Mattia Bernetti, Peter G. Bolhuis, Sandro Bottaro, D. Branduardi and 64 more. Nature Methods, 2019

1,046 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/b7e99fe9ad8e3e3e4582de47ba9e6b75d66cb760

How researchers see this paper

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In Atomic and Molecular Physics, and Optics

1. Tony Lelièvre
2. J'erome H'enin
3. Lucie Delemotte
4. Omar Valsson
5. Michael R. Shirts
6. Justin A. Lemkul
7. David L. Mobley
8. Theofanis Karaletsos

In Materials Chemistry

1. Tony Lelièvre
2. Michael R. Shirts
3. J'erome H'enin
4. Lucie Delemotte
5. Omar Valsson

In Molecular Biology

1. J'erome H'enin
2. Tony Lelièvre
3. Lucie Delemotte
4. Omar Valsson
5. Michael R. Shirts
6. Vijay S. Pande
7. David L. Mobley
8. Justin A. Lemkul

Citations in the corpus

• Structure, mechanism, and inhibition of Hedgehog acyltransferase (2021, methodology): “Steered MD simulations were assisted by use of PLUMED (PLUMED Consortium, 2019).”
• Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, methodology): “Variationally enhanced sampling is implemented in the VES Code module of PLUMED 2.”