At the CCS:
- We conduct research in several domains. These include lattice-Boltzmann fluid dynamics simulations (e.g., of blood flow, turbulent fluids, and liquid crystals), analysing drug effectiveness in patients suffering from HIV and cancer, modeling interactions between different materials (e.g. between clay sheets and oil drilling fluids), modeling DNA translocation and modeling vehicular traffic.
- We have developed a range of simulation codes to aid in our research and software tools to make production infrastructures easier to access and use. Hereby we aim to develop codes which run efficiently on the largest petascale architectures today as well as the exascale architectures which are expected to emerge in the near future.
- We build complex problem solving environments, including ones for clinical decision support.
Our different computational techniques span time and length-scales from the macro-, through the meso- and to the micro- and nanoscopic scale. We are committed to studying new approaches and techniques that bridge these scales.
We explore these domains through high performance, data intensive, super- and distributed (grid/cloud) computing, using resources within Europe as well as the United States.
Gyroid formations (The TeraGyroid project simulations)
Complex Fluids: The project features the world's largest lattice Boltzmann simulation of its kind, to study defect dynamics in liquid crystalline surfactant systems.
Rheology
Complex Fluids: Lattice Boltzmann (LB) schemes have emerged in the past years as a valid tool for simulating the dynamics of complex fluids.
Porous Media
Complex Fluids: The lattice Boltzmann for Complex Fluids method is a mesoscale method for simulating complex fluids.
Major-Histocompatability Complex (MHC)
Biomolecular modelling: Understanding the interactions of epitopes bound to MHC proteins by T-cell receptors is an important step in the adaptive immune response and vaccines.
Src Homology 2 domains (SH2)
Biomolecular modelling: We are studying the binding of different peptide sequences to an SH2 domain using thermodynamic integration.
Prostaglandin H2 Synthase (COX)
Biomolecular modelling: using large-scale classical molecular dynamics to study the dynamics between COX-1 and COX-2 for future NSAIDs development
HIV-1 Protease
Biomolecular modelling: HIV-1 Protease is an aspartic protease and is one of the key enzymes in HIV, essential for the maturation of new infectious virions
Nucleotide Translocation through Protein Nanopores
Biomolecular modelling: The translocation of polynucleotides through transmembrane protein pores is a fundamental biological process with important technological and medical relevance.
A Hybrid Multiscale Modelling Scheme
New methods for molecular simulations: We have developed and tested a new hybrid algorithm comprising molecular dynamics (MD) and computational fluid dynamics (CFD).
Ampoule-pi: a Flexible Warehousing Tool for Health Informatics Data
Data Handling: Health informatics relies, in part, upon computational simulation, modelling and data mining methods.
QM/MM algorithms
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithms design. By strate-gically offloading select portions of the workload to classical hardware where tractable, we may broaden the applicability of quantum computation in the near term. In this perspective, we review techniques that facilitate the study of subdomains of chemical systems with quantum computers and present a proof-of-concept demonstration of quantum-selected configuration interaction deployed within a multiscale/multiphysics simulation workflow leveraging classical molecular dynamics, projection-based embedding and qubit subspace tools. This allows the technology to be utilised for simulating systems of real scientific and industrial interest, which not only brings true quantum utility closer to realisation but is also relevant as we look forward to the fault-tolerant regime.
Research Areas:
Complex Fluids:
Biomolecular modelling:
- Major-Histocompatability Complex (MHC)
- Src Homology 2 domains (SH2)
- Prostaglandin H2 Synthase (COX)
- HIV-1 Protease
- Nucleotide Translocation through Protein Nanopores
New methods for molecular simulations:
Data Handling:
Keep up to date:
General enquiries
Dr. Hugh Martin
h.s.martin@ucl.ac.uk
Department of Chemistry, University College London,
20 Gordon St, London WC1H 0AJ, UK.