Sökning: "Cristina Díaz Ubieta"

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  1. 1. Chemistry Data Mining to Discover Molecular Interactions

    Master-uppsats, Uppsala universitet/Institutionen för biologisk grundutbildning

    Författare :Cristina Díaz Ubieta; [2021]
    Nyckelord :Bioinformatics; Data Mining; Computational Chemistry; Force Fields; Body Potentials; Singular Value Decomposition; Energy Interaction; Molecular Dataset;

    Sammanfattning : In the computational chemistry field, the area of energy functions has not seen any changes for decades, since the functions which were first created still work quite well today. In this project we test to see if we can make improvements to those energy functions by doing data mining on a dataset of off-equilibrium molecule states, with the objective of being able to predict the energy of a molecule just by knowing its structure. LÄS MER