PhD project in Software toolkits for in silico screening of polymer excipients in drug formulations

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About the Project

Applications are invited from PhD candidates to join the Bioinspired Materials group led by Dr Micaela Matta (King’s College London) on a project in collaboration with Janssen Johnson & Johnson and the Open Force Field Initiative. This is an opportunity to work in a dynamic group with a strong international collaborative network, applying software development and computational chemistry skills to solve problems relevant to drug formulation and pharmaceutical industry.

The Bioinspired Materials group is committed to Diversity, Equity and Inclusion. Applications from under-represented groups in chemistry, including, but not limited to first-generation students, non traditional students, disabled, neurodiverse, female or gender-non-conforming, LGTBQIA+, Black and minority ethnic candidates are particularly welcome.

Required skills: You should hold a degree in a relevant field (chemistry, computer science, materials science, chemical engineering, physics), and have a strong interest in coding and open-source software. Good communication skills and good attitude towards team work are essential, and you should have experience in writing and presenting scientific reports. Curiosity, self-motivation and a proactive mindset are equally important.

Desired skills: Given the software development focus of the project, good coding skills (Python or other programming languages), familiarity with the Unix environment, version control tools (git/GitHub), as well as previous experience with molecular dynamics or density functional theory calculations would be desirable. If you only cover some of these requirements, you should still apply. You will learn these skills as you go and receive hands-on support and mentorship.

Project Description

Pharmaceutical formulation is a key step of the drug development process where the active pharmaceutical ingredient (API) is mixed with non-drug components (excipients) which degrade in the body, usually as a function of time or pH, releasing the API in the target tissue.
Biocompatible polymers like cellulose derivatives or glycols are common excipients in tablet formulations. Polymer degradation, crystallinity and mechanical properties can be easily tuned by changing their molecular weight or by chemical functionalisation. These features in turn affect product shelf life, drug release time and effective API concentration in the gastrointestinal tract. Copolymers of PEG or PVA are particularly suitable to promote the uptake of poorly soluble drugs. However, their complex semicrystalline morphology varies with subtle changes in composition and processing conditions, making their performance and API compatibility hard to predict.

Selecting polymer excipients for drug formulations is a time-consuming, mostly trial-and-error process. While in silico screening (cheminformatics, machine learning) is routinely employed in small molecule drug discovery, such tools are not readily applicable to polymers. Simulations of excipients are done using ‘computational microscope’ molecular dynamics (MD) techniques with off-the-shelf parameters, which cannot be tailored to specific materials.

Overall, the lack of reliable workflows and tools for polymer screening of functional is an open challenge across the fields of biochemistry, formulation science, materials science.

This PhD project brings together a supervisory team of experts across all above fields to develop a general protocol and open software for the rapid parameterisation of biopolymers, apply it to the screening of selected excipients and investigate their interactions with APIs.

As a PhD student, you will:

1. Contribute to the development of a software toolkit for (bio)polymer parameterisation with the Open Force Field community;

2. Test the software on polymer excipients selected with Janssen project partners;

3. Simulate loading, diffusivity and release of APIs in polymer excipients, facilitated by a 3-month placement at Janssen in Beerse, Belgium.

This project will enable a realistic description of semicrystalline polymer excipients and the prediction of properties such as API diffusivity or pH-dependent release, allowing for faster, more accurate API-excipient matching. The new tools and methods developed will be applicable to the broad class of biopolymers and across bioscience research.

You will receive mentoring from a team of supervisors across King’s College London, Janssen and the Open Force Field community. You will be trained in software development, molecular simulations and drug formulation, making you a top candidate for jobs in pharma, bio/agro/digital chemistry, data science, software or automation.

Training and networking opportunities

The Software Carpentries and Software Sustainability institute, the Thomas Young Centre and the UK Computational Collaborative Projects (CCP5/CCPBioSim) offer training in software development, scientific computing and molecular simulations. In addition, you will have the opportunity to participate in the events and training organised by the Doctoral Training Partnership, the London Centre for Nanotechnology, the new Centre for the Physical Science of Life and the Crick.

You will attend national and international conferences to share results and receive feedback from the community. You will be also expected to regularly share project updates and written reports in supervisory team meetings, in Open Force Field meetings, with your PhD cohort, at Departmental seminars or events organised at Janssen.

In Year 3, you will spend a minimum of 3 months at Janssen (Beerse, Belgium), where you will be part of an international PhD & Postdoc community. You will take part in research symposia, networking events and training programs to foster both scientific as well as leadership and management skills (

Project Partners

The London Interdisciplinary Bioscience Consortium is the largest BBSRC funded Doctoral Training Partnership in the UK. The consortium provides students with a unique opportunity to pursue innovative interdisciplinary research projects in the heart of one of the world’s most vibrant cities.

Janssen is a worldwide group of pharmaceutical companies part of Johnson & Johnson, the USA based Healthcare Corporation. Janssen is active across all phases of drug design and development, with a particular focus on data science and digital healthcare.

The Open Force Field Initiative is a network of academic and industry researchers working together to improve predictive power of computational drug discovery techniques ( Software and data are released under open licensing agreements to enable rapid application and extension by users and contributors.