C. J. Woods, J. G. Frey, J. W. Essex
Distributed computing is a potentially very powerful approach for accessing large amounts of computational power. Under the umbrella of the comb-e-chem project we have examined distributed computing...
Michel, J., Orsi, M., Essex, J.W.
Coarse-grain models are becoming an increasingly important tool in computer simulations of a wide variety of molecular processes. In many instances it is, however, desirable to describe key portions...
Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment (2008)
Hudson, B.D., Whitley, D.C., Ford, M.G., Swain, M., Essex, J.W.
A pattern recognition algorithm for the alignment of drug-like molecules has been implemented. The method is based on the calculation of quantum mechanical derived local properties defined on a...
Michel, J., Verdonk, M.L., Essex, J.W.
A methodology for the calculation of the free energy difference between a pair of molecules of arbitrary topology is proposed. The protocol relies on a dual-topology paradigm, a softening of the...
Tai, K., Baaden, M., Murdock, S., Wu, B., Ng, M.H., Johnston, S., ...
Comparative molecular dynamics (MD) simulations enable us to explore the conformational dynamics of the active sites of distantly related enzymes. We have used the BioSimGrid...
The semantic grid and chemistry: experiences with CombeChem (2006)
Taylor, K.R., Essex, J.W., Frey, J.G., Mills, H.R., Hughes, G., Zaluska, E.J.
The CombeChem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The semantic grid and chemistry: experiences with CombeChem (2006)
Taylor, Kieron, Essex, J.W., Frey, Jeremy G., Mills, H.R., Hughes, G, Zaluska, E.J.
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
A computer-aided drug discovery system for chemistry teaching (2006)
Gledhill, Robert, Kent, Sarah, Hudson, Brian, Richards, W.G., Essex, J.W., Frey, J.G.
The Schools Malaria Project (http://emalaria.soton.ac.uk/) brings together school students with university researchers in the hunt for a new antimalaria drug. The design challenge being offered to...
The Semantic Grid and Chemistry: Experiences with CombeChem (2006)
Taylor, K, Essex, J W, Frey, J G, Mills, H R, Hughes, G, Zaluska, E J
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The Semantic Grid and Chemistry: Experiences with CombeChem (2006)
Taylor, K, Essex, J W, Frey, J G, Mills, H R, Hughes, G, Zaluska, E J
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The Semantic Grid and Chemistry: Experiences with CombeChem (2006)
Taylor, K, Essex, J W, Frey, J G, Mills, H R, Hughes, G, Zaluska, E J
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The Semantic Grid and Chemistry: Experiences with CombeChem (2006)
Taylor, K, Essex, J W, Frey, J G, Mills, H R, Hughes, G, Zaluska, E J
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The semantic grid and chemistry: experiences with CombeChem (2006)
Taylor, Kieron, Essex, J.W., Frey, Jeremy G., Mills, H.R., Hughes, G., Zaluska, E.J.
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
Bringing chemical data onto the Semantic Web (2006)
Taylor, K.R., Gledhill, R.J., Essex, J.W., Frey, J.G., Harris, S.W., De Roure, D.C.
Present chemical data storage methodologies place many restrictions on the use of the stored data. The absence of sufficient high-quality metadata prevents intelligent computer access to the data...
The Semantic Grid and Chemistry: Experiences with CombeChem (2006)
Taylor, K, Essex, J W, Frey, J G, Mills, H R, Hughes, G, Zaluska, E J
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The Semantic Grid and Chemistry: Experiences with CombeChem (2006)
Taylor, K, Essex, J W, Frey, J G, Mills, H R, Hughes, G, Zaluska, E J
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
The semantic grid and chemistry: experiences with combechem (2006)
K. Taylor, J. W. Essex, J. G. Frey, H. R. Mills, G. Hughes, E. J. Zaluska
The Combechem e-Science project has demonstrated the advantages of using Semantic Web technology, in particular RDF and the associated triplestores, to describe and link diverse and complex chemical...
Behaviour of small solutes and large drugs in a lipid bilayer from computer simulations (2005)
Bemporad, D., Luttmann, C., Essex, J.W.
To reach their biological target, drugs have to cross cell membranes, and understanding passive membrane permeation is therefore crucial for rational drug design. Molecular dynamics simulations offer...
Prediction of properties from simulations: a re-examination with modern statistical methods (2005)
Mansson, R.A., Frey, J.G., Essex, J.W., Welsh, A.H.
We discuss models fit to data collected by Duffy and Jorgensen to predict solvation free energies and partition equilibria of drugs, organic molecules, aromatic heterocycles, and other molecules....
Prediction of properties from simulations: a re-examination with modern statistical methods (2005)
Mansson, R.A., Frey, J.G., Essex, J.W., Welsh, A.H.
We discuss models fit to data collected by Duffy and Jorgensen to predict solvation free energies and partition equilibria of drugs, organic molecules, aromatic heterocycles, and other molecules....
Grid computing and biomolecular simulation (2005)
Woods, Christopher J., Ng, Muan Hong, Johnston, Steven, Murdock, Stuart E., Wu, Bing, Tai, Kaihsu, ...
Biomolecular computer simulations are now widely used not only in an academic setting to understand the fundamental role of molecular dynamics on biological function, but also in the industrial...
Triple store databases and their role in high throughput, automated, extensible data analysis (2005)
Murdock, S.E., Tai, K., Ng, M.H., Johnston, S., Wu, B., Fangohr, H., ...
Bemporad, D., Luttmann, C., Essex, J.W.
Cell membrane permeation is required for most drugs to reach their biological target, and understanding this process is therefore crucial for rational drug design. Recent molecular dynamics...
BioSimGrid: a distributed database for biomolecular simulations (2004)
Essex, J.W., Tai, K., Murdock, S., Ng, M.H., Wu, B., Johnston, S., ...
Application of distributed computing to computer simulations (2004)
Essex, J.W., Woods, C.J., Willey, A.P., Fenu, L.A., Good, A.C., Leach, A.R., ...
BioSimGrid: A distributed database for biomolecular simulations (2004)
Essex, J.W., Tai, K., Murdock, S., Ng, M.H., Wu, B., Johnston, S., ...
Application of distributed computing to computer simulations (2004)
Essex, J.W., Woods, C.J., Willey, A.P., Fenu, L.A., Good, A.C., Leach, A.R., ...
Woods, C.J., Frey, J.G., Essex, J.W.
Distributed computing is a potentially very powerful approach for accessing large amounts of computational power. Under the umbrella of the comb-e-chem project we have examined distributed computing...
Combinatorial Chemistry and the Grid (2003)
Frey, J.G., Bradley, M., Essex, J.W., Hursthouse, M.B., Lewis, S.M., Luck, M., ...
Combinatorial chemistry and the Grid (2003)
Frey, J. G., Bradley, M., Essex, J.W., Hursthouse, M.B., Lewis, S.M., Luck, M.M., ...
Chemistry has always made extensive use of the developing computing technology and available computing power though activities such as modelling, simulation and chemical structure interpretational -...
A review of protein-small molecule docking methods (2002)
Taylor, R.D., Jewsbury, P.J., Essex, J.W.
The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking...
R. D. Taylor, P. J. Jewsbury, J. W. Essex
The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking...
Whitehead, L., Edge, C. M., Essex, J. W.
The development of a coarse-grained reduced-representation model of the hydrocarbon region of a biological membrane is reported. The potential is based on the popular Gay-Berne model of liquid...
Bartlett, P. N., Essex, J. W., Robertson, N., Whangbo, M. H.
Pristine and naphthalene-adsorbed (001) surfaces of the organic conducting salt (TMTSF)(2)PF6 were examined by scanning tunneling microscopy (STM) to determine the structure of epitaxial monolayer...
Biomimetic synthesis of lantibiotics (2000)
Burrage, S., Raynham, T., Williams, G., Essex, J. W., Allen, C., Cardno, M., ...
The lantibiotics are a class of highly posttranslationally modified small peptide antibiotics containing numerous lanthionine and dehydroamino acid residues. We have prepared peptides containing...
Molecular dynamics of mouse and syrian hamster PrP: Implications for activity (2000)
Parchment, O. G., Essex, J. W.
Molecular dynamics computer simulations have been performed on Mouse (Mo) and Syrian Hamster (SHa) prion proteins. These proteins differ, primarily, in that the SHa form incorporates additional...
Phillips, S. C., Essex, J. W., Edge, C. M.
A new method for modifying the course of a molecular dynamics computer simulation is presented. Digitally filtered molecular dynamics (DFMD) applies the well-established theory of digital filters to...
Bemporad, D., Luttmann, C., Essex, J. W.
Cell membrane permeation is required for most drugs to reach their biological target, and understanding this process is therefore crucial for rational drug design. Recent molecular dynamics...
Bemporad, D., Luttmann, C., Essex, J. W.
Cell membrane permeation is required for most drugs to reach their biological target, and understanding this process is therefore crucial for rational drug design. Recent molecular dynamics...