Phd Position in Developing Machine Learned Force

il y a 2 semaines

Luxembourg Université du Luxembourg Temps plein

The Faculty of Science, Technology and Medicine (FSTM) contributes multidisciplinary expertise in the fields of Mathematics, Physics, Engineering, Computer Science, Life Sciences and Medicine. Through its dual mission of teaching and research, the FSTM seeks to generate and disseminate knowledge and train new generations of responsible citizens, in order to better understand, explain and advance society and environment we live in.

**Introduction**

A method that can accurately and efficiently predict the stable phase of molecular crystals will greatly aid the development of new pharmaceutical drugs [1]. If a drug is manufactured in a metastable phase that later converts to the stable phase, it can render the drug insoluble and ineffective. For instance, ritovanir, an HIV treatment, had to be recalled from the market after it began to convert to a more stable phase. The mistake cost approximately $250 million.

There are several reasons why predicting the stable phase of a molecular crystal is challenging. The thermodynamic stability of a structure depends on the minute balance between intramolecular and intermolecular forces, in particular van der Waals interactions, Pauli repulsion, and hydrogen bonding, all of which necessitate a quantum mechanical treatment. Additionally, the free energy of the molecular crystal includes nonnegligible anharmonic vibrational effects. A state-of-the-art density functional theory (DFT) method developed in our group is the leading method for accurately predicting the stability of molecular crystals [2]. However, it is quite computationally demanding. We want to create next-generation machine learned force fields that can produce equivalently accurate results at a fraction of the cost, a game changer for drug development.

**Your Role...**:
**What we expect from you**:

- Good mathematical and programming skills
- Good understanding of basic quantum mechanics, thermodynamics, and physical and chemical intuition
- Research experience in computational chemistry is desirable.

**In Short...**:

- Contract Type: Fixed Term Contract
- Work Hours: Full Time 40.0 Hours per Week
- Location: Limpertsberg
- Internal Title: Doctoral Researcher
- Job Reference: UOL05761

The yearly gross salary for every PhD at the UL is EUR 39953 (full time)

**How to apply...**:
Applications should include:

- Curriculum Vitae
- Cover letter

The University of Luxembourg embraces inclusion and diversity as key values. We are fully committed to removing any discriminatory barrier related to gender, and not only, in recruitment and career progression of our staff.

**In return you will get**:

- **Multilingual and international character**. Modern institution with a personal atmosphere. Staff coming from 90 countries. Member of the “University of the Greater Region” (UniGR).
- **A modern and dynamic university. **High-quality equipment. Close ties to the business world and to the Luxembourg labour market. A unique urban site with excellent infrastructure.
- **A partner for society** **and **industry**. Cooperation with European institutions, innovative companies, the Financial Centre and with numerous non-academic partners such as ministries, local governments, associations, NGOs

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