Browsing Kimya Mühendisliği by Subject "Molecular dynamics."

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Efficient computational models and methods for investigating local polymer dynamics

Baysal, Canan. (Thesis (Ph.D.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 1996., 1996.)

Local Phenomena related to the isomerization of torsional angles in polymers are studied using computational tools with emphasis on the problem of efficiency. Molecular and Brownian Dynamics, Dynamic Rotational Isomeric ...
Molecular dynamics study of the interactions between thymoquinone and lipid bilayers

Ülgey, Esra. (Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2022., 2022)

Thymoquinone, a phytochemical with antitumor activity, and its derivative aminothymoquinone were investigated using Molecular Dynamics (MD) Simulations to understand their interactions with simple and complex bilayer models. ...
Optimization of transferable molecular step potentials

Üçyiğitler, Sinan. (Thesis (M.S.)-Bogazici University. Institute for Graduate Studies in Science and Engineering, 2006., 2006.)

To study thermodynamic properties for hydrocarbons and oxygenated compounds, discontinuous molecular dynamics and thermodynamic perturbation theory have been used. Accurate thermodynamic predictions require realistic and ...

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