Abstract
The behaviour of dioxadet molecules in water is studied by the molecular dynamics simulation. This substance has anti-cancer properties and is used in clinical practice. However, its properties have not yet studied at the molecular level. This paper presents the first attempt of such investigation. Parametrization of dioxadet molecule was carried out using different available services: ATB, SwissParam as well as AmberTools in a standard form and with the use of additional quantum-chemical calculations. The obtained models are compared with each other. The number of hydrogen bonds of the molecule with water was calculated, the analysis of hydrated water was carried out. It was shown that the dioxadet molecules in water tend to associate. All the models obtained show similar properties, but the quantitative characteristics differ noticeably. Further research is needed to select the best model. Molecule topology files are available for use.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
