Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

0558864 - ÚOCHB 2023 RIV US eng J - Journal Article
Antila, H. S. - Kav, B. - Miettinen, M. S. - Martinez-Seara, Hector - Jungwirth, Pavel - Ollila, O. H. S.
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks.
Journal of Physical Chemistry B. Roč. 126, č. 23 (2022), s. 4169-4183. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GX19-26854X
Institutional support: RVO:61388963
Keywords : lipids * membranes * molecular mechanics * molecules * quality management
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.2c01954

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.
Permanent Link: https://hdl.handle.net/11104/0332448