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

Eligibility: UK/EU/International graduates with the required entry requirements

Funding details: Bursary, tuition fees and generous consumables allowance

Duration: Full-Time (42 months)

Application deadline: 30th October 2020

Interview dates: Interview date will be confirmed to shortlisted candidates

Start date: January 2021

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

Project details

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.


This is a fully-funded PhD studentship, including:

  • Full tuition fees
  • Stipend/bursary
  • Additional allowances


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.

Candidate specification

  • 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: 

Additional requirements:

  • 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

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

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

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