Predictive design of peptide self-assembly

About the Project

The use of de novo designed self-assembling peptides has become a prominent strategy, offering practical routes for the construction of increasingly functional nanomaterials across a variety of applications. These peptides assemble into cross-β structures as parallel or anti-parallel ladders, stabilized by intermolecular hydrogen bonding. Despite the simplicity of the assembly at the peptide molecular level, these peptides can form extended supramolecular assemblies with a broad variety of morphologies, from thin and thick fibres to tubes, ribbons and tapes. Despite the significant amount of work done to elucidate the morphology of these structures using state-of-the-art techniques such as cryogenic electron microscopy (cryo-EM), X-ray diffraction (XRD) and solid state nuclear magnetic resonance (ssNMR), the correlations between peptide sequence and final supramolecular structure morphology are still poorly understood. This project aims to systematically derive underpinning rules that relate peptide sequence and their preferred supramolecular morphology. We will use our recently developed and validated bespoke modelling package called FibrilGen (J. Chem. Inf. Model. 2025, 65, 11413) to construct and evaluate peptide assembles in a range of peptide supramolecular morphologies at the atomistic level, and then conduct state-of-the-art molecular dynamics simulations to unravel the contributions to stability and characterise dynamical features of these systems, comparing with experimentally determined morphologies. This studentship offers an excellent opportunity for pursuing computational and biophysical chemistry research in the context of biomaterials design and simulation.

Eligibility

Candidates are expected to hold, or expect to obtain, a minimum upper-second (or equivalent) honours degree in chemistry, physics, biology or a related field. A Masters qualification in a similar area would be a significant advantage. Some familiarity with molecular modelling software, computer programming and spectroscopic methods is desirable.

Before you Apply

Applicants must make direct contact with preferred supervisors before applying. It is your responsibility to make arrangements to meet with potential supervisors, prior to submitting a formal online application.

How to Apply

To be considered for this project you MUST submit a formal online application form – on the application form select PhD xxxx Programme. Full details on how to apply can be found on the Website: How to apply for postgraduate research at The University of Manchester

If you have any queries regarding making an application please contact our admissions team FBMH.doctoralacademy.admissions@manchester.ac.uk

Equality, Diversity and Inclusion

Equality, diversity and inclusion is fundamental to the success of The University of Manchester, and is at the heart of all of our activities. The full Equality, diversity and inclusion statement can be found on the website: Equality, diversity and inclusion (EDI | Postgraduate Research | Biology, Medicine and Health | University of Manchester)

Funding Notes

Applications are invited from self-funded students. This project has a Band 2 (med) fee. Details of our different fee bands can be found on our website View Website