Project overview
Using computers to simulate biological processes at the level of individual molecules is now quite common. However real cells are very complicated, involving mixtures of very large numbers of proteins, DNA molecules, lipids, and water. Unfortunately, simulating very large numbers of these molecules is beyond the scope of current computational resources. If this limitation is to be overcome, we have to find simpler ways of representing the molecules, so that we can simulate more for longer. In this proposal, we are planning to develop simple models of biological membranes and proteins. A very large number of proteins are buried in membranes, and being able to simulate these large systems for long times will allow important aspects of the cell to be studied. These include how proteins fold in the membrane, and how proteins are involved in the fusion of cell membranes.
Staff
Lead researchers
Collaborating research institutes, centres and groups
Research outputs
Samuel Genheden, Jonathan Essex & Anthony Lee,
2017, Biochimica et Biophysica Acta (BBA) - Biomembranes, 1859(2), 268-281
Type: article
Samuel Genheden & Jonathan Essex,
2016, Journal of Computer-Aided Molecular Design, 1-8
Type: article
Samuel Genheden & Jonathan W. Essex,
2015, Journal of Chemical Theory and Computation, 11(10), 4749-4759
Type: article
Franca Fraternali, Mario Orsi & Jonathan W. Essex,
2011, PLoS ONE, 6(12), e28637
Type: article
Mario Orsi, Julien Michel & Jonathan W. Essex,
2010, Journal of Physics: Condensed Matter, 22(15), 155106
Type: article
Mario Orsi & Jonathan W. Essex,
2010, Soft Matter, 6(16), 3797-3808
DOI: 10.1039/c0sm00136h
Type: article
Mario Orsi, Wendy E. Sanderson & Jonathan W. Essex,
2009, The Journal of Physical Chemistry B, 113(35), 12019-12029
DOI: 10.1021/jp903248s
Type: article