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Molecular modelling of SARS-CoV-2 – ACE2 interactions and drug discovery of potential disruptors

Faculty of Health and Life Sciences

About the Project

Coventry University (CU) is inviting applications from suitably-qualified graduates for a fully-funded PhD studentship

During the early stage of SARS-CoV-2 infection, the mechanism by which the virus particles enters into the host cells is mediated by the virus spike protein and the human angiotensin-converting enzyme 2 (ACE2), which is expressed on the cell surface.

The project aims to understand the dynamics of this fundamental early step of SARC-COV-2 virulence and identify potential small molecules capable of preventing it. Understanding the whole process of formation of the spike protein – ACE2 complex, including the binding pathway, can dramatically increase the chance of successfully designing synthetic or natural disruptors of the infection.

The successful candidate will learn, apply, and develop different computational tools such as supervised molecular dynamics and metadynamics for studying the interaction model between SARS-CoV-2 spike protein and ACE2 and, more in general, for modelling protein-protein interactions.

Training and Development

The successful candidate will receive comprehensive research training including technical, personal and professional skills.

All researchers at Coventry University (from PhD to Professor) are part of the Doctoral College and Centre for Research Capability and Development, which provides support with high-quality training and career development activities.

Entry criteria for applicants to PHD

• A minimum of a 2:1 first degree in a relevant discipline/subject area with a minimum 60% mark in the project element or equivalent with a minimum 60% overall module average.
the potential to engage in innovative research and to complete the PhD within a 3.5 years
• a minimum of English language proficiency (IELTS overall minimum score of 7.0 with a minimum of 6.5 in each component)

For further details see:

• first degree (with good grade) or equivalent in medicinal chemistry, biochemistry, cheminformatics, bioinformatics or a related discipline. A MSc would be more desirable.
• Some background and/or strong interest for computational chemistry, Linux, python scripting

How to apply

To find out more about the project please contact Dr Giuseppe Deganutti ()

To apply on line please visit:

All applications require full supporting documentation, a covering letter, plus an up to 2000-word supporting statement showing how the applicant’s expertise and interests are relevant to the project.

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