PhD Student in Computational Chemistry

Lund University was founded in 1666 and is consistently ranked among the world's top universities. There are approximately 47,000 students and more than 8,800 employees in Lund, Helsingborg, and Malmö. We unite in our efforts to understand, explain, and improve our world and the conditions of people.

Lund University welcomes applicants with diverse backgrounds and experiences. Gender equality, equal opportunities, and diversity are fundamental principles for all parts of our operations.

Subject Description

Research in computational chemistry involves the development and application of quantum chemical and statistical mechanical computational methods to describe chemical systems and processes. These methods are applied to address or illuminate questions in areas such as biochemistry, medicinal chemistry, physical chemistry, and intermolecular interactions.

Job Responsibilities

Calculating how strongly small molecules (e.g., drug candidates) bind to a macromolecular receptor (e.g., a protein) is one of the greatest challenges in computational chemistry. The most promising method is free energy perturbation (FEP), which often provides a useful accuracy for the pharmaceutical industry. However, for certain proteins, the accuracy is poorer. This is particularly true for metalloproteins where the drug candidate binds to the metal, which poses a problem for pharmaceutical applications. In this project, we will attempt to solve this problem using three different types of computational methods. First, we will develop and test two methods to create a molecular mechanics force field for metals based on quantum mechanical (QM) calculations. Second, we will use explicit combined QM and molecular mechanical (QM/MM) FEP simulations with different QM methods. Third, we will use data from the latter simulations to develop a machine learning force field for metals that will then be used for FEP calculations. We will test the methods on pharmaceutically interesting metalloenzymes. The project is a close collaboration between Lund University, Chalmers, and AstraZeneca. The main task for a PhD student is to engage in their doctoral education, which includes participation in research projects as well as doctoral courses. The work may also involve participation in teaching and other departmental work, but no more than 20% of the working time.

Eligibility

The basic eligibility for doctoral education is met by those who have:

• completed a master's degree or
• completed course requirements of at least 240 higher education credits, of which at least 60 higher education credits at the advanced level, with content relevant to the doctoral education or
• acquired equivalent knowledge in some other way, within or outside the country.

The requirements for specific eligibility for computational chemistry are met by those who have:

• At least 120 higher education credits in chemistry courses, of which at least 30 higher education credits for a thesis at the advanced level in computational chemistry or closely related fields. For computational chemistry, 60 higher education credits in physics and 60 higher education credits in mathematics are also accepted. The specific eligibility can also have been obtained through other equivalent relevant education, which is assessed in each individual case.

Other Requirements:

• Good knowledge of English, both spoken and written.
• Programming skills, as well as experience with Linux and high-performance computing systems.
• Practical experience with computational chemistry methods (quantum chemistry, molecular dynamics, free energy perturbations, etc.).
• Practical experience with machine learning.
• Courses in quantum mechanics, statistical mechanics, and bioinformatics.

Assessment Criteria

Selection for doctoral education is based on the assessed ability to benefit from the doctoral education. The assessment of ability is primarily based on study results at the undergraduate and advanced levels. The following are considered:

• Knowledge and skills relevant to the dissertation work and the field of study.
• Assessed ability for independent work and the ability to formulate and tackle scientific problems.
• Ability for written and oral communication.
• Other experiences relevant to doctoral education, such as work experience.

Other Qualifications:

• Programming experience.
• Experience with Linux and high-performance computing systems.
• Practical experience with computational chemistry methods.
• Practical experience with machine learning.

Consideration will also be given to good collaborative skills, drive, and independence, as well as how the applicant, through their experience and competence, is assessed to have the ability needed to complete the doctoral education.

Conditions

Only those who are admitted to doctoral education may be employed as PhD students. The doctoral education lasts four years for full-time studies. When teaching and other departmental work is involved, the employment is extended accordingly, but no longer than 5 years (i.e., max 20%). Regulations regarding employment as a PhD student can be found in the Higher Education Ordinance (1993:100), Chapter 5, Sections 1-7.

Application Instructions

The application must be written in English. The application should include a personal letter explaining why you are interested in the position and how the research project matches your interests and educational background. The application should also include a CV, degree certificates or equivalent, and any other documentation you wish to submit (copies of transcripts, references, recommendation letters, etc.).

At the Faculty of Science, research and education are conducted in biology, astronomy, physics, geoscience, chemistry, mathematics, and environmental science. The activities are conducted at eight departments located within the northern university area. The faculty has about 1,500 students, 330 doctoral students, and 700 employees.

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