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000917507 0247_ $$2doi$$a10.1021/acs.jpcb.2c01954
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000917507 1001_ $$00000-0002-2474-5053$$aAntila, Hanne S.$$b0
000917507 245__ $$aEmerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks
000917507 260__ $$aWashington, DC$$bSoc.$$c2022
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000917507 520__ $$aMolecular 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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000917507 7001_ $$0P:(DE-Juel1)178946$$aKav, Batuhan$$b1$$ufzj
000917507 7001_ $$00000-0002-3999-4722$$aMiettinen, Markus S.$$b2
000917507 7001_ $$00000-0001-9716-1713$$aMartinez-Seara, Hector$$b3
000917507 7001_ $$00000-0002-6892-3288$$aJungwirth, Pavel$$b4$$eCorresponding author
000917507 7001_ $$00000-0002-8728-1006$$aOllila, O. H. Samuli$$b5$$eCorresponding author
000917507 773__ $$0PERI:(DE-600)2006039-7$$a10.1021/acs.jpcb.2c01954$$gp. acs.jpcb.2c01954$$p4169–4183$$tThe journal of physical chemistry <Washington, DC> / B$$v126$$x1520-6106$$y2022
000917507 8564_ $$uhttps://juser.fz-juelich.de/record/917507/files/acs.jpcb.2c01954-1-1.pdf
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