David Wright ^{Top-Executive}

I am the CTO/co-Founder of Kuano - a startup using quantum simulation and machine learning to design more effective and safer enzyme inhibitors.

This work builds on my current work using computational chemistry and biophysical simulation, alongside machine learning approaches, to understand how drugs interact with their targets on a molecular level. My career in the field started in academia where I developed and automated simulation and analysis methods for free energy calculations and structural biology applications. I then moved into industry at GTN - combining physical simulation methods (molecular dynamics and quantum mechanics) with data driven approaches. These experiences built the skillset as a researcher, software engineer and team leader that I am now using to lead the technical team at Kuano.

Much of my research has involved the application of molecular dynamics and free energy calculations to gain qualitative insight and quantitative information on mutational effects on enzyme function and drug interactions. To date my work has concentrated on proteins from two major pathologies, HIV and cancer. In the field of HIV I have worked on the antiretroviral drug target enzymes protease and reverse transcriptase. In the cancer domain, I have studied the epidermal growth factor receptor (EGFR), inhibitation of the tyrosine kinase domain of which is used to treat non-small-cell lung cancer, and histone deacetylase 8 (HDAC8) which has been suggested as a possible target for neuroblastoma differentiation therapy. I have strong interests in using atomistic models in the context of multiscale models and systems biology and medicine. I have also studied the use of atomistic simulation techniques to analyse data from small angle scattering experiments (SAXS and SANS).

The execution of large scale molecular dynamics simulations requires considerable computational power and I have gained extensive experience using a variety of codes on high performance computing (HPC) resources. As part of this work I have developed the BAC and EasyVVUQ tools, for automating molecular simulation and uncertainty quantification workflows respectively.