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Title Mathematical modeling of diphenylalanine peptides in tetrahydrofuran (THF) solution using atomistic simulations: evaluation of force field
Author Αβραμίδου Αικατερίνη
Abstract The choice of a proper force field for the description of molecules is always a big issue in simulations. One of the more demanding case is that of biomolecules. In this case the development of a new force field appropriate for the specific molecule is the most accurate method. The focus of the current study is on diphenylalanine (FF) peptides in tetrahydrofuran (THF) solvent. Our work highlights the effect of the force field on the structural and conformational characteristics of diphenylalanine peptides in THF. More specifically small changes of the charge distribution seem to play a crucial role on the behavior of FF peptides in THF. The structures that are formed by the molecules studied are very sensitive to the parameters of the force field and this is what the current study tries to address from the point of view of the simulations.
Language Greek
Issue date 2016
Collection   Faculty/Department--Faculty of Sciences and Engineering--Department of Mathematics and Applied Mathematics--Graduate theses
  Type of Work--Graduate theses
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