Physical Chemistry

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

Authors

  • Hanne S. Antila Department of Biomaterials, Max Planck Institute of Colloids and Interfaces - Germany ,
  • Batuhan Kav Institute of Biological Information Processing: Structural Biochemistry (IBI7), Forschungszentrum Jülich - Germany ,
  • Markus S. Miettinen Computational Biology Unit, Department of Informatics, University of Bergen - Norway & Department of Chemistry, University of Bergen - Norway ,
  • Hector Martinez-Seara Institute of Organic chemistry and biochemistry of the Czech Academy of Sciences - Czech Republic ,
  • Pavel Jungwirth Institute of Organic chemistry and biochemistry of the Czech Academy of Sciences - Czech Republic ,
  • O. H. Samuli Ollila Institute of Biotechonology, University of Helsinki - Finland

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 be only 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 to systematically build up physically well-justified models which effectively account for electronic polarization effects for all components of the biomembrane systems in aqueous environments. Such a massive task can only be achieved within a reasonable timescale by applying automated parameterization tools.

Content

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