Essays about: "computational chemistry"

Showing result 11 - 15 of 45 essays containing the words computational chemistry.

  1. 11. Chemistry Data Mining to Discover Molecular Interactions

    University essay from Uppsala universitet/Institutionen för biologisk grundutbildning

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

    Abstract : 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. READ MORE

  3. 12. A Molecular Dynamics Simulation Study of the Protein Stability of Reteplase in Formulation with Various Excipients during Freeze-Drying Processing

    University essay from Lunds universitet/Biofysikalisk kemi

    Author : Gabriella Björkengren; [2021]
    Keywords : Biophysical chemistry; protein stability; molecular dynamics simulation; Chemistry;

    Abstract : The purpose of this project was to investigate protein stabilization by formulation excipients during the process of freeze-drying using Molecular Dynamics (MD) simulation. A recombinant therapeutic protein, Reteplase, was used as a model and the study focused on a comparative analysis of two excipients, arginine and tranexamic acid (TXA), as included in commercially available formulations of Reteplase. READ MORE

  4. 13. Sensitivity analysis in high-dimensional space

    University essay from Uppsala universitet/Institutionen för informationsteknologi

    Author : Shuyi Qin; [2021]
    Keywords : ;

    Abstract : Calculating the atomic charge is one of the challenging parts in the molecular simulation process which is an important goal in computational chemistry. In this thesis, we used the Alexandria Charge Model to generate charges. READ MORE

  5. 14. Analysis of stellar spectra with machine learning

    University essay from Lunds universitet/Astronomi - Genomgår omorganisation; Lunds universitet/Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation

    Author : Alvaro Segovia Otero; [2020]
    Keywords : Galactic Archaeology; machine learning; chemical abundances; FGK stars; Physics and Astronomy;

    Abstract : Researchers in the field of Galactic Archaeology have entered the era of industrial revolution. Upcoming surveys are planning on observing tens of millions of stars and high precision and accuracy must be ensured when deriving their stellar parameters and elemental abundances. READ MORE

  6. 15. Numerical study with computational fluid dynamics of hybrid rocket engine.

    University essay from Luleå tekniska universitet/Rymdteknik

    Author : Martin Lundmark; [2020]
    Keywords : LES; Hybrid Rocket; openFOAM;

    Abstract : In this thesis a Large Eddy Simulation (LES) of a hybrid rocket engine burning ethylene (C2H4) in nitrous oxide (N2O) is explored. This is done primarily using a solver and solution scheme provided by the Swedish Defence Research Agency (FOI) and an (at this date) unpublished chemistry model. READ MORE