An integrated computational-experimental method to redesign protein dynamics
Funder: Leverhulme TrustDuration: December 2017 - November 2020
Synthetic biology is aimed at introducing changes in organisms to redesign their biological functions. For example, building new materials from nano-scale bacterial fibres. Most biological functions are performed by proteins, that are like small machines with moving parts. However, unlike an engine, their shape constantly change through a process called dynamics. As this is integral to how proteins work, the most desirable way to modify protein function would be to change how they move. In this project, we will develop and apply a novel approach to design protein dynamics based on cycles of computer predictions and experiments in the lab.
People
| Name | Telephone | Office | ||
|---|---|---|---|---|
|
Dr Alessandro Pandini Senior Lecturer in Computer Science (Principal investigator)
T: +44 (0)1895 268045
E: alessandro.pandini@brunel.ac.uk |
+44 (0)1895 268045 | alessandro.pandini@brunel.ac.uk |
Outputs
Li, T., Motta, S., Stevens, AO., Song, S., Hendrix, E., Pandini, A. and et al. (2022) 'Recognizing the Binding Pattern and Dissociation Pathways of the p300 Taz2-p53 TAD2 Complex'. JACS Au, 0 (in press). pp. 1935 - 1945. ISSN: 2691-3704 Open Access Link
Motta, S., Callea, L., Bonati, L. and Pandini, A. (2022) 'PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations'. Journal of Chemical Theory and Computation, 18 (3). pp. 1957 - 1968. ISSN: 1549-9618 Open Access Link
Motta, S., Pandini, A., Fornili, A. and Bonati, L. (2021) 'Reconstruction of ARNT PAS-B Unfolding Pathways by Steered Molecular Dynamics and Artificial Neural Networks'. Journal of chemical theory and computation, 17 (4). pp. 2080 - 2089. ISSN: 1549-9618 Open Access Link
Portlock, TJ., Tyson, JY., Dantu, SC., Rehman, S., White, RC., McIntire, IE., et al. (2020) 'Structure, Dynamics and Cellular Insight Into Novel Substrates of the Legionella pneumophila Type II Secretion System'. Frontiers in Molecular Biosciences, 7 (112). pp. 1 - 17. ISSN: 2296-889X Open Access Link