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Besançon, France, Apr 2016
WP2: QM computations of the drugs and development of MD force fields
WP2: QM computations of the drugs and development of MD force fields
Objectives: Parametrization of drugs containing metallic species (Au,Pt)
QM --> QD --> FF
- Task 1: QM optimization of drugs to obtain optimal geometry in vacuum and in water.
- Task 2: QD simulations to estimate the fluctuations of atoms.
- Task 3: Fitting procedure to determine the empirical force field of the drugs on the basis of the data of QM and QD calculations.
- Drugs: anticancer drugs mainly including Pt derived drugs like cisplatin, carboplatin, oxaliplatin and Au derived like Auranofin
Secondments
Secondments
UFC->UFJF for training in QM and sharing our QD expertise.
IP->UFJF for training in QM and sharing MD expertise.
IP->UFC (invited fellowship at UFC, funded separately by UFC) for sharing methods to deriving empirical force field.
WP2 tasks: QM computations of the drugs and developments of MD force fields
WP2 tasks: QM computations of the drugs and developments of MD force fields
WP2: Future Implementations and links between WP3 and WP4: Into the cisplatin/cell machinery and cell resistance to Pt drugs
WP2: Future Implementations and links between WP3 and WP4: Into the cisplatin/cell machinery and cell resistance to Pt drugs
- WP2 FI-1: kinetics of cisplatin within different solvent (M. Savenko, Ukraine ): completed
- WP2 FI-2: binding to thiol riched metallothioneins and chelation with glutathions (T. Minervini, France) In progress
- WP2 FI-3: kinetics/uptake of cisplatin : link between WP2 and WP3 and WP5 (T. Rivel, France) In Progress
WP2: Dissemination
WP2: Dissemination
Dissemination of Scientific Results
Dissemination of Scientific Results
- “Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds”, Journal of molecular modeling 21 (10), 268.
- “Conjugation of squalene to gemcitabine as unique approach exploiting endogenous lipoproteins for drug delivery”, Nature Communications, 2017, DOI: 10.1038/ncomms15678 (also accounts for WP3).
- Report about Nature Communications paper on the web site of NAS of Ukraine http://www.nas.gov.ua/UA/Messages/News/Pages/View.aspx?MessageID=3232
- Report about Nature Communications paper in the “Health of Ukraine” journal.
- Report about Nature Communications paper on the web site of Chrono-Environnement laboratory France https://chrono-environnement.univ-fcomte.fr/spip.php?article2575
- Report about Nature Communications paper in the “JDD” French National journal http://www.lejdd.fr/societe/sciences/des-nanomedicaments-pour-soigner-les-cancer-3358973
Connected Activities
Connected Activities
• Report and news of the secondment published on our Lab’s websites
• 3 invited oral presentions on “Infodays” organized by International board at UFC for potential new participants to H2020 research actions.
• Participation at the “night for researchers” september 2017 in Besançon.
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 690853
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