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Force field (FF) based molecular modeling is an often used method to investigate and study structural and dynamic properties of (bio-)chemical substances and systems. When such a system is modeled or refined, the force field parameters need to be adjusted. This force field parameter optimization can be a tedious task and is always a trade-off in terms of errors regarding the targeted properties. To better control the balance of various properties’ errors, in this study we introduce weighting factors for the optimization objectives. Different weighting strategies are compared to fine-tune the balance between bulk-phase density and relative conformational energies (RCE), using n-octane as a representative system. Additionally, a non-linear projection of the individual property-specific parts of the optimized loss function is deployed to further improve the balance between them. The results show that the overall error is reduced. One interesting outcome is a large variety in the resulting optimized force field parameters (FFParams) and corresponding errors, suggesting that the optimization landscape is multi-modal and very dependent on the weighting factor setup. We conclude that adjusting the weighting factors can be a very important feature to lower the overall error in the FF optimization procedure, giving researchers the possibility to fine-tune their FFs.
Tactile media
(2024)
Die nationale Politik- und Forschungsstrategie Bioökonomie sieht eine Transformation der Wirtschaft vor, bei der die Verwendung fossiler Rohstoffe zunehmend durch den Einsatz nachwachsender Rohstoffe ersetzt wird. Der Einsatz biobasierter Kunststoffe soll dabei gefördert werden. Erste Analysen der Berichterstattung zu Biokunststoffen im Rahmen einer Pilotstudie ergaben, dass der Grundgedanke biologisch abbaubarer Kunststoffe breite Zustimmung im öffentlichen Diskurs erfährt. Abseits der soziopolitischen Diskursebene entwickelt sich jedoch eine medial geführte Diskussion um erhebliche Probleme mit den Stoffen in der Abfallwirtschaft. Die Gefahr besteht nun, dass diese Haltung verbreitet durch die Massenmedien auf die öffentliche Meinung abfärbt. Mangelnde öffentliche Akzeptanz könnte den Erfolg von innovativen Biokunststoff-Produkten gefährden.
Gegenwart aufnehmen
(2024)
Medien-Literatur(en)
(2024)