Verification of the three-dimensional structure of synthesized molecule by molecular dynamic simulations
| Autor: | Luka Filipovic, Zarko Zecevic, Bozo Krstajic, Miljan Bigovic |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Molecular model 010405 organic chemistry business.industry Structure (category theory) Nanotechnology 010402 general chemistry 01 natural sciences 0104 chemical sciences Molecular dynamics chemistry.chemical_compound Software chemistry Molecule Organic synthesis Biological system business |
| Zdroj: | IEEE EUROCON 2017-17th International Conference on Smart Technologies EUROCON |
| DOI: | 10.1109/EUROCON.2017.8011250 |
| Popis: | The paper presents comparison between molecular models made by using software packages, experimental results and performed simulations in molecular dynamics area with created molecule. Molecule was synthetized using organic synthesis strategy. After structural analysis, precise layout of all the atoms in space was determined. Molecule was converted into standard chemical format, visualized and prepared for simulations. Here we intend to show that it is possible, by using powerful computer infrastructure and related applications, to create good models of molecules, which can be used in simulations that produce valid characteristics of subject molecules interacting with various organic compounds. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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