The Centre for Computational Science




Director of the Centre for Computational Science

Prof. Peter V. Coveney
Professor in Physical Chemistry

Theoretical and computational science, atomistic, mesoscale, and multiscale modelling, statistical mechanics, high performance computing, visualisation.


Research Fellows

Dr Krishnakumar Gopalakrishnan
Research Fellow and Scientific Computing Officer

Modelling and multi-scale finite-element simulation of novel engineering materials
Dr Shunzhou Wan
Post-Doctoral Research Associate
Molecular dynamics and binding free energies.
Dr James Suter
Post-Doctoral Research Associate
Ab initio and classical materials modelling and simulation.
Dr Maxime Vassaux
Post-Doctoral Research Associate
Multiscale modelling of mechanical properties of clay/graphene-polymer nanocomposites and investigation of their hierarchical failure mechanisms.
Dr Robin Richardson
Post-Doctoral Research Associate
Multiscale Simulations
Dr Alex Patronis
Post-Doctoral Research Associate
Development of extreme-scale computing technologies, methods, and algorithms for biomedical applications
Dr Andrew Tranter
Post-Doctoral Research Associate
Quantum Computing for Electronic Structure Calculation
Dr Qingfen Yu
Post-Doctoral Research Associate
Molecular Dynamics and Binding Free Energies
Dr Fouad Husseini
Post-Doctoral Research Associate
Structure, function, and dynamics of biological systems; free energy methods and QSAR
Dr Jon McCullough
Post-Doctoral Research Associate
Thermal Lattice Boltzmann method and discrete element method for particle suspensions

PhD students

Mr Robert Sinclair
PhD Student
Multiscale material modelling, graphene exfoliation, graphene oxide and polymer nanocomposites.
Ms Katya Ahmad
PhD Student
Molecular dynamics simulations of DNA nanostructures in membrane environments
Mr Alex Gheorghiu
PhD Student
Quantum mechanics (QM) and molecular mechanics (MM) to model multi-scale mutations in DNA
Mr Jason Clark
PhD Student
Application of molecular dynamics-driven design of function-directed ligands for selective retinoic acid receptor binding

Management team

Dr Hugh S. C. Martin
Senior Scientific Project Manager
Nucleotide-Nanopore Research, Project Management, Dissemination and Innovation Management in the areas of Computational Biomedicine, High Performance Computing, and Multiscale Computing.
Dr Emily Lumley
Project Manager and Scientific Administrator
Project management, organic chemistry, microfluidics.
Dr Xuanye Gu
Project Manager and Scientific Administrator
Information theory, fibre-optic communication, systems modelling, and project management.
Dr Apostolos E. A. S. Evangelopoulos
Project Manager and Scientific Administrator
Computational and experimental physics of polymers on surfaces, magnetic fluids, and colloidal gels. Project management.

Visiting fellows

Dr Chris Greenwell
Visiting Fellow
Durham University, UK.
Prof. Shantenu Jha
Visiting Fellow
Rutgers University, New Jersey, USA
Dr Ali Haidar
Visiting Fellow
HSBC, Information Security and Risk, UK
Dr Derek Groen
Visiting Fellow
Brunel University, UK
Dr Ulf Schiller
Visiting Fellow
Clemson University, USA
Dr. Miguel Bernabeu
Visiting Fellow
Edinburgh University, UK
Dr Stefan Zasada
Visiting Fellow
Barclays, Head of Engineering - Business Banking, UK

Visiting students

Ms Maryam Lotfi
HPC-Europa3 Visiting Student
Free-energy prediction using ensemble-based molecular dynamics approaches on high-performance supercomputers