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  Emerging era of biomolecular membrane simulations : automated physically-justified force field development and quality-evaluated databanks

Antila, H., Kav, B., Miettinen, M. S., Martinez-Seara, H., Jungwirth, P., & Ollila, O. H. S. (2022). Emerging era of biomolecular membrane simulations: automated physically-justified force field development and quality-evaluated databanks. The Journal of Physical Chemistry B, 126(23), 4169-4183. doi:10.1021/acs.jpcb.2c01954.

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 Creators:
Antila, Hanne1, Author           
Kav, Batuhan, Author
Miettinen, Markus S., Author
Martinez-Seara, Hector, Author
Jungwirth, Pavel, Author
Ollila, O. H. Samuli, Author
Affiliations:
1Angelo Valleriani, Biomaterialien, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_3360042              

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Free keywords: ECC; NMR; Databank; ML, Force Fields; Memranes
 Abstract: Molecular simulations of biological membranes and proxies thereof are entering a new era characterized by several key aspects. Progress starts with the realization that the outcome of the simulations can only be as good as the underlying force field, and we actually need to know precisely how good or bad the results are. Therefore, standardized procedures for data quality evaluation are being established and will be applied to biomembrane simulations available in the literature. This provides the necessary basis and impetus for new force field development. Here, we propose the systematic buildup of physically well-justified models that effectively account for the electronic polarization effects for all components of the biomembrane systems in aqueous environments. Such a massive task can only be achieved within a reasonable time scale by applying automated parametrization tools.

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Language(s): eng - English
 Dates: 2022-06-062022
 Publication Status: Published in print
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Title: The Journal of Physical Chemistry B
  Abbreviation : J. Phys. Chem. B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 126 (23) Sequence Number: - Start / End Page: 4169 - 4183 Identifier: ISSN: 1520-6106

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Title: ChemRxiv : the Preprint Server for Chemistry
Source Genre: Journal
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Publ. Info: Washington, DC; Frankfurt am Main; Cambridge, London : ACS, GDCh, Royal Society of Chemistry
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ZDB: 2949094-7