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

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Antila,  Hanne
Angelo Valleriani, Biomaterialien, Max Planck Institute of Colloids and Interfaces, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-000A-2BE9-0
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.