Essex, Jonathan - University of Southampton

个人简介

Jonathan Essex was an undergraduate at Oriel College, Oxford, and graduated with a first class honours degree in Chemistry in 1989. He then studied for a D.Phil. in computational modelling under the supervision of Prof W.G. Richards at the same institution. During his postgraduate degree he was supported by a Glaxo Research Scholarship. Having obtained his D.Phil. in 1992, he took up an SERC/NATO Postdoctoral Fellowship in the group of Prof W.L. Jorgensen at Yale University. In 1994 he returned to the UK to the University of Southampton as a Royal Society University Research Fellow. He was appointed Lecturer in 1997, Senior Lecturer in 2001, Reader in 2005 and to a Personal Chair in 2007. Jon was awarded the 2002 Marlow Medal from the Royal Society of Chemistry for his work in the development of techniques and application of molecular simulations to the study of proteins and related systems of biological importance. He was awarded a Royal Society Wolfson Research Merit Award in 2013. He is an Editorial Board member of the Journal of Computer Aided Molecular Design and Chemistry Central. In addition, he serves on the Management Board of CCPBioSim, a collaborative chemistry project dedicated to biomolecular computer simulations, is a member of the EPSRC college, and has served on the Project Working Group for the procurement of HECToR, the UK’s next generation supercomputer.

研究领域

My research involves the application and development of computer simulation methodology to the study of organic and biological molecules, with particular emphasis on the examination of molecular association. Computer simulations are particularly important in the context of modern chemical research for a number of reasons. Their ultimate objective is clearly to make predictions, but performing a successful simulation that reproduces experimental observations also confirms and validates the underlying physical assumptions of the simulation model. Simulations also offer the ability to understand experimental observations with a resolution that, depending on the model, may be at the atomistic level. This in turn may then inspire further experiments. Computer modelling is widely used not only in the academic context, but also in industry. This is particularly the case for the pharmaceutical and agrochemical sectors, where modelling is used to assist in the discovery of new active chemical agents. My research is predominantly directed towards the development of new theoretical approaches to simulating biological systems. Methodology development is particularly challenging, time-consuming, and risky, but despite this, I have made a number of important contributions, particularly in the area of protein-ligand free energy calculations. My research programme covers a wide-range of applications. In practice, however, the areas are interrelated and mutually supporting.

近期论文

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Permeability of small molecules through a lipid bilayer: a multiscale simulation study - Orsi, Mario, Sanderson, Wendy E. and Essex, Jonathan W. Published:2009Publication:Journal of Physical Chemistry BVolume:113, (35)Page Range:12019-12029doi:10.1021/jp903248sPMID:19663489 Probing the microscopic flexibility of DNA from melting temperatures - Weber, Gerald, Essex, Jonathan W. and Neylon, Cameron Published:2009Publication:Nature PhysicsVolume:5, (10)Page Range:769-773doi:10.1038/NPHYS1371 Hit identification and binding mode predictions by rigorous free energy simulations - Michel, Julien and Essex, Jonathan W. Published:2008Publication:Journal of Medicinal ChemistryVolume:51, (21)Page Range:6654-6664doi:10.1021/jm800524sPMID:18834104 A quantitative coarse-grain model for lipid bilayers - Orsi, Mario, Haubertin, David Y., Sanderson, Wendy E. and Essex, Jonathan W. Published:2008Publication:Journal of Physical Chemistry BVolume:112, (3)Page Range:802-815doi:10.1021/jp076139ePMID:18085766