Spearheading biological discovery through computational methods
The Computational Biology (CompBio) research focus group emphasises research utilising computational methods and tools that drive biological discovery.
We offer powerful simulation techniques that cross time and spatial scales relevant to biology, from molecular dynamics (Jorgensen, Draheim) to whole body simulations (Fullstone).
Areas of expertise:
- Molecular dynamics
- Systems biology
- Machine learning & AI
- Physiological-based pharmacokinetic (PBPK) modelling
- Quantitative Systems Pharmacology (QSP) modelling
- Synthetic bacterial signalling pathways
- Graphic card acceleration in life sciences
Translational Areas of Interest:
- Drug delivery
- Blood-brain barrier
- Neurological disease
- Cancer apoptosis
- Antimicrobials
Facilities
To enable computationally intensive simulations, we possess a state-of-the-art computing suite including 8 Dell Precision Tower 5860 and HP Z4 machines with dual NVIDIA RTX A4000 graphic cards.
This equipment allows us to run all-atom MD simulations in the hundreds of thousands of atoms and particle-based models covering millions of particles. We also accelerate our simulations on the high-performance computing facilities at the University of Portsmouth, SCIAMA.
Groups
Jorgensen
The Jorgensen Lab uses computational biophysics and theoretical chemistry tools to explore drug delivery across complex membranes. Our aim is to make significant contributions to the field of drug delivery and membrane transport.
Fullstone
The Fullstone group specialises in integrating data-driven mechanistic models (particle-based, ODE-based) of drug action & disease with whole body pharmacokinetic modelling (multi-compartment, PBPK, QSP) to predict drug responses in individuals and populations, with a particular interest in targeting cancer apoptosis and CNS diseases.
Key publications
Philipp Kuhn, Sabrina Petralla, Fatemeh Dabbagh, Valentina Pegoretti, Walter Muranyi, Hiroshi Ishikawa, Horst Schroten, Roman Fischer, André Frenzel, Thomas Schirrmann, Markus Rehm, Christian Schwerk, Gert Fricker, Roland Kontermann, Gavin Fullstone
School of Medicine, Pharmacy and Biomedical Sciences
YUMAB GmbH, Heidelberg University of Education, Heidelberg University, University of Stuttgart, University of Tsukuba
Stochasticity contributes to explaining minority and majority MOMP during apoptosis
Jenny Geiger, Fabian Klötzer, Nadine Pollak, Gavin Fullstone, Markus Rehm
School of Medicine, Pharmacy and Biomedical Sciences
Permeability benchmarking: guidelines for comparing in silico, in vitro, and in vivo measurements
Christian Jorgensen, Raleigh M. Linville, Ian Galea, Edward Lambden, Martin Vögele, Charles Chen, Evan P. Troendle, Fiorella Ruggiu, Martin B. Ulmschneider, Birgit Schiøtt, Christian D. Lorenz
School of Medicine, Pharmacy and Biomedical SciencesInstitute of Life Sciences and Healthcare
Christian Jorgensen*, Evan P. Troendle, Jakob P. Ulmschneider, Peter C. Searson, Martin B. Ulmschneider
*Corresponding author for this work
Johns Hopkins University, Aarhus University, King's College London, Shanghai Jiao Tong University
Atomistic model of solute transport across the blood-brain barrier
Christian Jorgensen, Martin B. Ulmschneider, Peter C. Searson*
*Corresponding author for this work
Johns Hopkins University, King's College London
Related research areas
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