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Title |
Mathematical modeling of diphenylalanine peptides in tetrahydrofuran (THF) solution using atomistic simulations: evaluation of force field |
Author
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Αβραμίδου Αικατερίνη
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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.
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Language |
Greek |
Issue date |
2016 |
Collection
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School/Department--School of Sciences and Engineering--Department of Mathematics and Applied Mathematics--Graduate theses
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Type of Work--Graduate theses
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Permanent Link |
https://elocus.lib.uoc.gr//dlib/0/e/9/metadata-dlib-1473850400-145699-4487.tkl
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Views |
125 |