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...
Grid Computing and Biomolecular Simulation (2005)
Woods, Christopher J., Ng, Muan Hong, Steven, Johnston, 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...
The development of replica-exchange-based free-energy methods (2003)
Woods, Christopher J., Essex, Jonathan W., King, Michael A.
The calculation of relative free energies that involve large reorganizations of the environment is one of the great challenges of condensed-phase simulation. Such calculations are of particular...
Enhanced configurational sampling in binding free-energy calculations (2003)
Woods, Christopher J., Essex, Jonathon W., King, Michael A.
The newly developed method of replica-exchange thermodynamic integration (RETI) was tested and compared with finite-difference thermodynamic integration (FDTI) on the calculation of the relative...
The development of free energy methods for protein-ligand complexes / (2003)
Thesis (Ph.D.)--University of Southampton, Sept. 2003.
Fluoride-selective binding in a new deep cavity calix[4]pyrrole: experiment and theory (2002)
Woods, Christopher J., Camiolo, Salvatore, Light, Mark E., Coles, Simon J., Hursthouse, Michael B., King, Michael A., ...
A new "super-extended cavity" tetraacetylcalix[4]pyrrole derivative was synthesized and characterized, and X-ray crystal structures of complexes bound to fluoride and acetonitrile were obtained. The...
Woods, Christopher J., King, Michael A., Essex, Johnathan W.
The linear finite difference Poisson-Boltzmann (FDPB) equation is applied to the calculation of the electrostatic binding free energies of a group of inhibitors to the Neuraminidase enzyme. An...