About Us

We are a computational/theoretical research group located in the Bedson building at Newcastle University.

Our research is aimed at the application of computational physics and chemistry to interesting questions in the biological and medicinal sciences. Much of our research is aimed at using electronic structure calculations to develop better models for the description of the structure, interactions and dynamics of molecules at the atomistic level, and ultimately for the design of pharmaceutical molecules. We also aim to understand how nature harnesses some of the more exotic characteristics of quantum mechanics to perform a desired function, evidence for which can be found in photosynthetic light-harvesting complexes in plants and bacteria, and even the proteins that transport oxygen around our bodies.

Dr. Daniel Cole

I am a Reader & UKRI Future Leaders Fellow in computational medicinal chemistry in the School of Natural and Environmental Sciences, Newcastle University.

Before taking up my post at Newcastle, I held a Marie Curie international outgoing fellowship, hosted by Prof. William Jorgensen at Yale University and Prof. Mike Payne at the University of Cambridge. I have also previously worked as a research associate at the National University of Singapore and the University of Cambridge.


Postdoctoral Researchers

Josh Horton (Ph.D. student, 2016-2019; Postdoctoral Research Associate, 2020-present). Josh received a BSc in Physics and Mathematics from the University of Liverpool, and completed his Ph.D. at Newcastle University. He worked as a researcher with Lancaster University and the Open Force Field Initiative before returning to Newcastle.  His research goal is to improve the accuracy and accessibility of free energy perturbation calculations through the automated re-parameterisation of force fields from high accuracy quantum chemistry calculations that are specific to the system under study.

Charlie Adams (Postdoctoral Research Associate, 2023-present). Charlie completed his M.Eng. in Chemical and Biological Engineering at Sheffield University, with a particular interest in modelling multi-scale processes. His Ph.D. in computational chemistry, in collaboration with Rolls Royce, focused on building a chemical reaction mechanism for the oxidative degradation of jet fuel in the liquid phase. He now joins us as a Knowledge Transfer Partnership Associate, working alongside the AI startup Kuano to utilise deep learning to build state-of-the–art charge models for improved pharmacophore modelling

Research Software Engineer

Mateusz (Mat) Bieniek originally studied computer science which is when he became interested in genetics and molecular biology. After working briefly as a Java Developer and undertaking a masters degree in Bioinformatics, Mat decided to focus on molecular dynamics simulations for his Ph.D. at the Francis Crick Institute. His main topic of interest was Fibronectin, the beginnings of fibrillogenesis and how it is related to protein adsorption. During his Ph.D. he also made several contributions to the MDAnalysis package as well as PyMOL as part of the Warren L. DeLano Memorial PyMOL Open-Source Fellowship. After his PhD he joined Peter Coveney’s Computational Chemistry Group at UCL where he worked on the relative binding free energy software TIES, helping to tailor the dual-topology atom mapping among other projects.

Ph.D. Students

Rachael Pirie (Ph.D. Student, 2019-present, with Dr Stuart Hall and Dr Matthew Forshaw). Rachael completed her MChem in Chemistry with Computational Chemistry at Heriot-Watt University. Her research aims to develop a new surface-based molecular descriptor for use in virtual screening with machine learning, and to apply this method to projects of interest to the
Newcastle University Centre for Cancer.

Ben Cree (Ph.D. Student, 2020-present, with Dr Natalie Tatum and Prof Ehmke Pohl). Ben received his MChem degree from Durham University. During his Masters he explored atomistic and coarse-grained simulations of bent-core liquid crystals. His Ph.D. research with the Molecular Sciences for Medicine (MoSMed) CDT aims to utilise molecular dynamics and structural biology software for drug discovery by creating automated workflows for fragment hit-to-lead optimisation.

Asma Feriel Khoualdi (Ph.D. student, 2023-present, with Dr Matteo Degiacomi and Prof Wyatt Yue). Asma Feriel completed her B.Sc. in Physiology at McGill University, Canada, before graduating with an M.Sc. in Bioinformatics from the Université de Montréal. Asma Feriel’s most recent thesis project/publication was on the application of atomistics and coarse-grained molecular simulation and docking in the computational prediction of phosphoinositide binding to hyperpolarization-activated cyclic-nucleotide gated (HCN1) channels. Her current research with the Molecular Sciences for Medicine (MoSMed) CDT aims to employ machine learning and knowledge of structure-based drug design towards enhanced understanding of protein dynamics and of flexible, rather than just static, binding pockets.

Past members

Dr Vadiraj Kurdekar (Postdoctoral Research Associate, 2018-2019). Vadiraj earned his PhD in the field of Medicinal Chemistry from Birla Institute of Technology and Sciences, Pilani, India. Before joining us he worked in the Centre for Chemical Biology and Therapeutics, inStem, India, as Senior Research Scientist in Computational Chemistry, and has contributed to various drug discovery projects focussed on identifying protein-protein interaction inhibitors. His research interests are in the understanding of the role of water molecules in the binding site and the design of  novel small molecules that perturb biomolecular interactions.

Josh Littlefair (Ph.D. student, co-supervised with Dr. Tom Penfold, 2016-2021). Josh joined us in October 2016 after graduating with a BSc in Physics with Astrophysics from Northumbria University. His research focuses on  the use of molecular mechanics (MM) software to simulate ultrafast X-ray scattering profiles of solutions, on timescales comparable with X-ray free-electron laser (XFEL) measurements.

Lauren Nelson (Ph.D. student, 2017-2021). After studying for an MChem in Chemistry for Drug Discovery at the University of Bradford, Lauren pursued an MSc in Chemical Biology and Drug Design at the University of Leeds. Lauren works on testing our new force field protocols in free energy calculations through collaborative projects with the Newcastle University Centre for Cancer and University of Edinburgh.

Chris Ringrose (Ph.D. student, 2018-2022). Chris began studying for a BSc in Natural Sciences at the University of Leicester, later transferring to the multi-disciplinary MSci where he specialised in physics. His research focusses on developing our Quantum Mechanical Bespoke Kit (QUBEKit) to improve the accuracy and accessibility of force field design for molecular modelling applications.

Affiliated Members

Finlay Clark (Ph.D. student, co-supervised with Dr Julien Michel, 2021-present).
Dávid Kovács (Ph.D. student, co-supervised with Prof. Gábor Csányi, 2020-present).
Edward Linscott (Ph.D. student, co-supervised with Prof. Mike Payne, 2015-2019).
Alice Allen (Ph.D. student, co-supervised with Prof. Mike Payne, 2015-2018).
Lupeng Yang (Ph.D. student, co-supervised with Prof. Mike Payne and Dr. Alex Chin, 2016-present).