Promoting transparency and reproducibility in enhanced molecular simulations

Massimiliano Bonomi; Giovanni Bussi; Carlo Camilloni; Gareth A. Tribello; Pavel Banas; Alessandro Barducci; Mattia Bernetti; Peter G. Bolhuis; Sandro Bottaro; Davide Branduardi; Riccardo Capelli; Paolo Carloni; Michele Ceriotti; Andrea Cesari; Haochuan Chen; Wei Chen; Francesco Colizzi; Sandip De; Marco De La Pierre; Davide Donadio; Viktor Drobot; Bernd Ensing; Andrew L. Ferguson; Marta Filizola; James S. Fraser; Haohao Fu; Piero Gasparotto; Francesco Luigi Gervasio; Federico Giberti; Alejandro Gil-Ley; Toni Giorgino; Gabriella T. Heller; Glen M. Hocky; Marcella Iannuzzi; Michele Invernizzi; Kim E. Jelfs; Alexander Jussupow; Evgeny Kirilin; Alessandro Laio; Vittorio Limongelli; Kresten Lindorff-Larsen; Thomas Lohr; Fabrizio Marinelli; Layla Martin-Samos; Matteo Masetti; Ralf Meyer; Angelos Michaelides; Carla Molteni; Tetsuya Morishita; Marco Nava; Cristina Paissoni; Elena Papaleo; Michele Parrinello; Jim Pfaendtner; Pablo Piaggi; GiovanniMaria Piccini; Adriana Pietropaolo; Fabio Pietrucci; Silvio Pipolo; Davide Provasi; David Quigley; Paolo Raiteri; Stefano Raniolo; Jakub Rydzewski; Matteo Salvalaglio; Gabriele Cesare Sosso; Vojtech Spiwok; Jiri Sponer; David W. H. Swenson; Pratyush Tiwary; Omar Valsson; Michele Vendruscolo; Gregory A. Voth; Andrew White

doi:10.1038/s41592-019-0506-8

Promoting transparency and reproducibility in enhanced molecular simulations

Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth A. Tribello, Pavel Banas, Alessandro Barducci, Mattia Bernetti, Peter G. Bolhuis, Sandro Bottaro, Davide Branduardi, Riccardo Capelli, Paolo Carloni, Michele Ceriotti, Andrea Cesari, Haochuan Chen, Wei Chen, Francesco Colizzi, Sandip De, Marco De La Pierre, Davide DonadioViktor Drobot, Bernd Ensing, Andrew L. Ferguson, Marta Filizola, James S. Fraser, Haohao Fu, Piero Gasparotto, Francesco Luigi Gervasio, Federico Giberti, Alejandro Gil-Ley, Toni Giorgino, Gabriella T. Heller, Glen M. Hocky, Marcella Iannuzzi, Michele Invernizzi, Kim E. Jelfs, Alexander Jussupow, Evgeny Kirilin, Alessandro Laio, Vittorio Limongelli, Kresten Lindorff-Larsen, Thomas Lohr, Fabrizio Marinelli, Layla Martin-Samos, Matteo Masetti, Ralf Meyer, Angelos Michaelides, Carla Molteni, Tetsuya Morishita, Marco Nava, Cristina Paissoni, Elena Papaleo, Michele Parrinello, Jim Pfaendtner, Pablo Piaggi, GiovanniMaria Piccini, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Davide Provasi, David Quigley, Paolo Raiteri, Stefano Raniolo, Jakub Rydzewski, Matteo Salvalaglio, Gabriele Cesare Sosso, Vojtech Spiwok, Jiri Sponer, David W. H. Swenson, Pratyush Tiwary, Omar Valsson, Michele Vendruscolo, Gregory A. Voth, Andrew White

116 Citations (Scopus)

Original language	English
Journal	Nature Methods
Volume	16
Issue number	8
Pages (from-to)	670-673
ISSN	1548-7091
DOIs	https://doi.org/10.1038/s41592-019-0506-8
Publication status	Published - 1 Aug 2019

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Bonomi, M., Bussi, G., Camilloni, C., Tribello, G. A., Banas, P., Barducci, A., Bernetti, M., Bolhuis, P. G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., Chen, W., Colizzi, F., De, S., De La Pierre, M., ... White, A. (2019). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16(8), 670-673. https://doi.org/10.1038/s41592-019-0506-8

Bonomi, M, Bussi, G, Camilloni, C, Tribello, GA, Banas, P, Barducci, A, Bernetti, M, Bolhuis, PG, Bottaro, S, Branduardi, D, Capelli, R, Carloni, P, Ceriotti, M, Cesari, A, Chen, H, Chen, W, Colizzi, F, De, S, De La Pierre, M, Donadio, D, Drobot, V, Ensing, B, Ferguson, AL, Filizola, M, Fraser, JS, Fu, H, Gasparotto, P, Gervasio, FL, Giberti, F, Gil-Ley, A, Giorgino, T, Heller, GT, Hocky, GM, Iannuzzi, M, Invernizzi, M, Jelfs, KE, Jussupow, A, Kirilin, E, Laio, A, Limongelli, V, Lindorff-Larsen, K, Lohr, T, Marinelli, F, Martin-Samos, L, Masetti, M, Meyer, R, Michaelides, A, Molteni, C, Morishita, T, Nava, M, Paissoni, C, Papaleo, E, Parrinello, M, Pfaendtner, J, Piaggi, P, Piccini, G, Pietropaolo, A, Pietrucci, F, Pipolo, S, Provasi, D, Quigley, D, Raiteri, P, Raniolo, S, Rydzewski, J, Salvalaglio, M, Sosso, GC, Spiwok, V, Sponer, J, Swenson, DWH, Tiwary, P, Valsson, O, Vendruscolo, M, Voth, GA & White, A 2019, 'Promoting transparency and reproducibility in enhanced molecular simulations', Nature Methods, vol. 16, no. 8, pp. 670-673. https://doi.org/10.1038/s41592-019-0506-8

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AU - Fu, Haohao

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AU - Giberti, Federico

AU - Gil-Ley, Alejandro

AU - Giorgino, Toni

AU - Heller, Gabriella T.

AU - Hocky, Glen M.

AU - Iannuzzi, Marcella

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JO - Nature Methods

JF - Nature Methods

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Promoting transparency and reproducibility in enhanced molecular simulations

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