Molecular design and cOmputational Strategies for Advanced osteosarcoma therapy using biomImetic apatites and drug delivery (MOSAIC)

Centre Inter-universitaire de Recherche et d'Ingénierie des Matériaux (CIRIMAT) - Toulouse INP; Toulouse; On-site; EUR 16,000 - 23,000; Full time

Job summary

Le Doctorat de physico-chimie théorique, préparé à Toulouse, s’inscrit dans le cadre du CIRIMAT et de l’INP Toulouse. Vous menerez des études computationnelles sur la conception moléculaire et les stratégies de vectorisation des agents anticancéreux pour traiter l’ostéosarcome, avec mobilité internationale vers l’Italie.

Le sujet se fait en cotutelle avec des partenaires internationaux et offre une immersion dans une communauté doctorale interdisciplinaire, avec mobilité et formations dédiées.

Qualifications

• Master en chimie, chimie-physique ou sciences des matériaux.
• Spécialisation en chimie ou physique théoriques et connaissance de la DFT.
• Bonnes bases en modélisation numérique et méthodes QM/MM/MD.

Responsibilities

• Conduire des études computationnelles et des simulations numériques.
• Collaborer avec des experts en expérimentations et en traitement des patients.
• Participer à la mobilité internationale et à des formations pluridisciplinaires.

Skills

Excellentes capacités de communication

Education

Master en chimie, chimie-physique ou sciences des matériaux

Spécialisation en chimie ou physique théoriques

Formation solide en chimie physique et théorique (DFT)

Job description

Molecular design and cOmputational Strategies for Advanced osteosarcoma therapy using biomImetic apatites and drug delivery (MOSAIC)

20/10/2026 Autre financement public

Molecular design and cOmputational Strategies for Advanced osteosarcoma therapy using biomImetic apatites and drug delivery (MOSAIC)

Calculations, apatites, anticancer agents, vectorisation

Osteosarcomas are bone tumours, primarily affecting children and adolescents, displaying a high risk of metastasis. Moreover, the 5-year survival rate is less than 25%, and high recurrence rates are observed. The clinical treatment combining surgery and chemotherapy faces two major problems: high doses of anticancer agents lead to severe side effects, which may be delayed, and the resistance of tumour cells to treatments is increasing.

Through specific computational studies, i.e. by using molecular dynamics and quantum calculations in the framework of DFT, we propose to investigate two alternatives to these problems: (i) a new route of treatment administration with vectorization using biomimetic synthetic apatites for local delivery in the bone of active molecules already used for osteosarcomas treatments, and (ii) a way to overcome resistance to anticancer agents by chemically modifying drug molecules and increasing their effectiveness. Overall, this will reduce the patient's drug doses. Thanks to computational simulations, biomimetic apatites for vectorization of anticancer agents or their model molecules will be studied in relation to delivery properties. In parallel, the mechanism of action (MoA) of these molecules will be studied at the molecular level to propose and validate modified anticancer agents. In a last step, classical molecular dynamics calculations will produce a new model of biomimetic apatites that can be used for the adsorption of large molecules. These computational studies will also provide answers regarding the possibility of co-adsorbing anticancer agents and other drug molecules (analgesics, painkillers, antibiotics...).

Developing computational models for the in-silico investigation of drug treatments is essential for accelerating and optimizing the development of new therapeutic strategies. In the specific context of osteosarcoma, we propose to investigate both optimal drug-delivery strategies and the design of chemically modified molecules. These computational studies will enable the identification and prioritization of the most promising candidates, thereby reducing the number of compounds for subsequent in vitro and in vivo tests.

Find more details on this thesis subject made for you here:

Call for applications and selection to be done by the doctoral school

Two supervisors for the PhD thesis.

The PhD student will run computational studies and numerical simulations and will be in contact with experts in two other fields, i.e.physicochemical experiments and treatment of patients with osteosarcoma.

Prof. C. Lacaze-Dufaure is a member of the team ‘Phosphates, Pharmacotechnology, Biomaterials’ (PPB - https://cirimat.fr/ ). She is an expert in studying solids and molecule/surface interactions using quantum chemistry. She works with experimentalists specialized in apatite chemistry, and a surgeon practising at the Oncopole Hospital in Toulouse is also a member of the PPB team. She will lead the part ‘vectorization of anticancer molecules on biomimetic apatites’ of the PhD thesis.

Prof. G. Mazzone is a member of the PROMOCS laboratory (Molecular Design and Chemistry of Complex Systems - https://promocs.wixsite.com/promocs ). She is an expert in applying quantum methods (QM, QM/MM) and molecular dynamics (MD) to study the mechanisms of action of anticancer agents and their interactions with biological molecules, as well as the encapsulation of anticancer drugs in various transport systems. She will lead the part ‘chemical modification of antitumor agents'.

The PhD thesis will take place in Toulouse with several months of mobility in Italy.

Find more details on this thesis subject made for you here:

• Co-supervision with an international partner
• Training, mobility and career development activities
• Mandatory international mobility funded by the programme
• An international, interdisciplinary doctoral community

France

Intitulé du doctorat

Doctorat de physico-chimie théorique

Pays d'obtention du doctorat

France

Etablissement délivrant le doctorat

Université de Toulouse

Ecole doctorale

Sciences de la matière

Thèse en cotutelle

Oui

Pays d'obtention du doctorat en cotutelle

France

Etablissement délivrant le doctorat en cotutelle

Université de Toulouse

Who can apply?

• Academic Requirements: By the call deadline, candidates must hold a master’s degree or equivalent diploma; and must not hold a doctoral degree.
• Mobility Rule: Applicants must not have resided or conducted their primary activity (work, studies, etc.) in France for more than 12 months in the 36 months preceding the call deadline. Periods of stay as a tourist, refugee, or time spent in national service, are not considered as residency.

The candidate should have a Master’s degree in chemistry, chemistry-physics, or materials science, with a specialization in theoretical chemistry or physics, or equivalent already obtained at the date of application, and must have solid training in physical and theoretical chemistry (DFT). A background in inorganic synthesis and material analysis will be a huge advantage. Knowledge in the field of health would be an added asset, although not necessary. The project, based on numerical modelling, will also be grounded in selected experimental data: the candidate must therefore also be open-minded and have the ability to work in a multidisciplinary team.

Excellent oral and written communication skills (in English) are necessary.