Journal Article

FZJ-2019-05101

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Promoting transparency and reproducibility in enhanced molecular simulations

Capelli, R. (Corresponding author)FZJ* ; Carloni, P.FZJ* ; Camilloni, C. ; Bonomi, M. ; Tribello, G. ; Bussi, G.

2019
Nature Publishing Group London [u.a.]

This record in other databases:      

Please use a persistent id in citations: http://hdl.handle.net/2128/24814  doi:10.1038/s41592-019-0506-8

Abstract: The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 89574 - Theory, modelling and simulation (POF2-89574) (POF2-89574)

Appears in the scientific report 2019

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Database coverage:
; ; BIOSIS Previews ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Ebsco Academic Search ; IF >= 25 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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