Bottom-up and top-down computational modelling of melanin

Institute: King’s College London
Supervisor: Micaela Matta
Closing date: 30 June 2024

About the Project

Humans, dinosaurs and fungi all evolved to use melanin for pigmentation and photoprotection, however the chemical structure of melanin, our natural sunscreen, is not well understood. “Melanin” is a generic name for a family of black-brown biopigments with broadband absorption and poor solubility made of heteroaromatic building blocks. Melanin protomolecules can combine in a variety of reactive positions, oxidation states and isomers, leading to a combinatorial explosion of oligomers. These in turn form supramolecular ‘polymers’ held together by a combination of π-stacking and hydrogen bonding\ interactions, without any crystalline order.[1-2] Melanin’s chemical complexity limits our understanding of its biological function, but also its potential use in safer sunscreen formulations, nanomedicine or edible diagnostics.[3]

This PhD project will combine computational chemistry, machine learning and data-driven strategies to identify the key structural motifs underpinning melanin’s biological role, providing insight into its structure and paving the way for melanin-based applications.

You will collaborate closely with experimental and industrial partners characterising melanin and related materials, integrating experimental insight in your computational models. You will have numerous networking opportunities, including the option to undertake short internships.

You will have access to your own workstation and dedicated nodes on King’s high performance computing environment. You will be expected to share project updates and written reports in weekly supervisory meetings, and disseminate results at national and international conferences and workshops.


Candidates should hold a degree in a relevant field (physics, chemistry, chemical engineering, materials science). Good communication skills in English are essential, and you should have experience in writing and presenting scientific reports. Curiosity, self-motivation and good attitude towards team work are equally important. Familiarity with Python (or other programming languages), machine learning, molecular dynamics or density functional theory calculations are desirable, but in no way essential. You will learn these skills as you go and receive hands-on support and mentorship.


PGRs are encouraged to undertake personal development activities throughout the program.

Within King’s College, you will have access to events and training organised by the Centre for the Physical Science of Life, the Net Zero Centre, and other relevant interest groups. The Thomas Young Centre and the Computational Collaborative Projects (CCP5/CCPBioSim) offer training in software development, scientific computing, molecular simulations and machine learning.

Research environment

The Matta group uses various computational tools to design and characterise new materials for applications in biomedical electronics, energy/information storage and drug delivery ( Dr Matta fosters an inclusive research culture and is invested in increasing the participation and retention of marginalised groups in academia and STEM. All new starters receive an official code of conduct and onboarding documents detailing the group philosophy and providing resources on time management, mental health, work-life balance, etc. PGRs are encouraged to discuss expectations regarding supervisor/student roles and develop a personalised development plan under the PI’s guidance. Hands-on training is provided directly by the PI as well as through peer mentoring. Collaboration and cooperation amongst group members is strongly encouraged.

Application Process

This project is being advertised as part of recruitment for the Centre for Doctoral Training in Chemistry for a Sustainable and Healthy Society at King’s College London. The application process is as follows:

1.Send your CV and a personal statement to Your personal statement must detail:

  • Your previous research experience (final year projects, summer placements, year in industry etc). 
  • Your preferred projects/supervisors. You may indicate interest in more than one project.
  • Why you want to do a PhD and why you chose the Chemistry Research programme

2.Complete an online application on the King’s Apply system at Login – King’s Apply (

  • Register a new account/login
  • Once logged in, select “Create a new application”
  • Enter ‘Chemistry Research MPhil/PhD (Full-time/Part-time)’ under “Choose a programme”. Please ensure you select the correct mode of study.
  • You must name 2 referees and they must submit references within 7 days of the deadline or they will not be considered.

Note: If you have already submitted an application on King’s Apply for the Chemistry Research MPhil/PhD (Full-time/Part-time) for any research projects starting 2024/2025, do not submit another application. Please include your King’s Apply Portal Number when you send your CV and personal statement to

3.CV submission and online application MUST both be completed by the deadline.

All relevant information regarding eligibility, including academic and English language requirements, is available from the King’s Chemistry Website

For informal project enquiries email:


Funding Notes

This project is being advertised as part of recruitment for the Centre for Doctoral Training in Chemistry for a Sustainable and Healthy Society at King’s College London.
The project is funded for 4 years, and covers tuition fees at the home rate, research training support funds, and a tax-free stipend at the standard research council rate, which is presently £20,622 per annum including London Allowance.


[1] D’Ischia, M. et al Acc.Chem. Res. 2014, 12, 3541-3550.
[2] Cao, W. et. al Am. Chem. Soc., 2021, 143, 2622–2637.
[3] Liu, H. et. al. Advanced Science, 2020, 7, 1903129.