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UNICORN (UNIted COarse gRaiNed) Force Field

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If you have a question about this talk, please contact Lisa Masters. Meeting ID: 971 8975 0171 Passcode: 320880

UNited RESidue (UNRES) is a well-established force field for protein simulation. It has been constantly developed for over 30 years. UNRES is a highly reduced physics-based model, which has been very successful in the prediction of protein structure, studying the mechanisms and kinetics of protein folding, as well as in investigating biological processes. In 2013 the UNRES model was adapted to nucleic acids resulting in the creation of the NARES -2P force field. Recently, the SUGRES -1P force field for sugars was developed. However, the interactions between cellular components we missing. In 2018 interactions between the nucleic acids and proteins were introduced. This started a new force field – UNIted COarse gRaiNed (UNICORN) force field for all the most important cellular components: proteins, nucleic acids, sugars, lipids, and ions (Figure 1). In the presentation, the UNICORN model will be discussed, and the current state of the UNICORN development (Fig. 1) will be shown with a description of current biological applications and limits. This work was supported by NCN PRELUDIUM 2017 /27/N/ST4/01907 and NCN OPUS 2017 /27/B/ST4/00926.

This talk is part of the Theory - Chemistry Research Interest Group series.

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