Abstract: A method implemented in the form of a computer simulation code for evaluating the free energy of binding between polypeptide amino acid residues and one or more molecular fragment types is presented. The basis of the method is a novel weighted Metropolis Monte Carlo approach for sampling the grand canonical ensemble. By making use of the properties of the grand canonical ensemble, the affinity of fragments for binding in the vicinity of each protein residue can be efficiently computed. The binding volume associated to each fragment-residue pair is estimated on the basis of a simple proximity criteria, and a useful affinity mapping of the protein surface can be obtained in this way. The analysis of such data for various fragment types provides valuable information to help identify protein binding sites, as well as to identify key fragments used for building potential drug leads.

Abstract: Methods and systems for determining the affinity between polypeptide amino acid residues and one or more molecular fragments, and for using the affinity values to aid in drug design including a computer simulation which calculates the interaction energy between a polypeptide and at least one molecular fragment. An affinity value is then assigned to at least one fragment and residue pair if the fragment is in the vicinity of the residue. Affinity values are used to rank fragments, build ligands and determine binding sites.

Abstract: Methods for chemical ligation and synthesis of peptides and polypeptides including membrane polypeptides and hydrophobic peptides and polypeptides or membrane polypeptide domains in a multiphase solvent mixture comprising at least two component solvents; compositions produced using these methods and assays performed using these compositions.

Abstract: Provided are, among other things, devices for and methods for performing thermal signature assays on a two or more samples in an array, using active/control base thermopiles, the method comprising: [a] performing a heat transfer to the two or more samples in each of a two or more containers, using at least one base thermopile in thermal communication with the two or more containers; and [b] determining a total heat transferred to the samples by the base thermopile in step [a]; and [c] sensing in real time a temperature difference between a first sample and a second sample of the two or more samples resulting from performing step [a].

Abstract: Provided is a method of fabricating a substrate having on a surface thereof two or more spatially-resolved regions, each with a defined amount or concentration of one of one or more chemical components, the method comprising: associating a chemical component with particles of 1 &mgr;m to 500 &mgr;m diameter; electrostatically depositing the particles on the appropriate regions; and if a said spatially-resolved region is to receive a second chemical component, repeating steps (a) and (b) for that chemical component and the appropriate regions.

Abstract: A display as for images and/or information comprises a plurality of light-emitting fibers disposed in side-by-side arrangement to define a viewing surface. Each light-emitting fiber includes a plurality of light-emitting elements disposed along its length, each having two electrodes between which are applied electrical signals to cause the light-emitting element to emit light to display a pixel or sub-pixel of the image and/or information. The light-emitting fiber includes an electrical conductor disposed along its length to serve as a first electrode, a layer of light-emissive material disposed thereon, and a plurality of electrical contacts disposed on the light-emissive material to serve as the second electrodes of the light-emitting elements.

Abstract: A display as for images and/or information comprises a plurality of light-emitting fibers disposed in side-by-side arrangement to define a viewing surface. Each light-emitting fiber includes a plurality of light-emitting elements disposed along its length, each having two electrodes between which are applied electrical signals to cause the light-emitting element to emit light to display a pixel or sub-pixel of the image and/or information. The light-emitting fiber includes an electrical conductor disposed along its length to serve as a first electrode, a layer of light-emissive material disposed thereon, and a plurality of electrical contacts disposed on the light-emissive material to serve as the second electrodes of the light-emitting elements, and are formed in a continuous process wherein a transparent fiber passes through a plurality of processing chambers for receiving the electrical conductor, the light-emissive layer and the plurality of electrical contacts thereon.

Abstract: The invention provides methods of performing a synthetic process in a liquid distribution system having reaction cells, by pumping at least one reagent into a reaction cell.

Abstract: Provided is an electrode-based pump having source of a pumped fluid, a conduit channel of capillary dimensions connected via a first end to the pumped fluid source and having an outlet at a second end, a piston channel with a first end that intersects the conduit channel, wherein the piston channel allows for periodic inward and outward movement of a piston plug of liquid, two or more electrodes inserted into the piston channel which define an electrode-based pump, wherein the electrode-based pump can be operated to move the piston plug of liquid inward and outward.

Abstract: The invention provides electrode-based pumps and methods of operating such pumps. In one embodiment, the invention provides an electrode-based pump situated in a fluid channel comprising a first electrode and a second electrode, wherein the first and second electrodes have a diameter from about 25 microns to about 100 microns and are spaced from about 100 microns to about 2,500 microns apart. In another embodiment, the invention provides an electrode-based pump comprising a first electrode, second electrode and third electrode.

Abstract: The present invention provides a liquid distribution system, which is useful in a number of contexts, including in accomplishing various synthetic, diagnostic and drug screening reactions. The distribution system can comprise an alpha reservoir and a beta reservoir, a first set of parallel and adjacent first and second feeder channels and a second set of parallel and adjacent third and fourth feeder channels which are offset from the first and second feeder channels, wherein (a) the first and third feeder channels are connected to the alpha reservoir via a first connector channel that is situated above or below the second and fourth feeder channels and are independent of the beta reservoir and (b) the second and fourth feeder channels are connected to the beta reservoir via a second connector channel that is situated above or below the first and third feeder channels and are independent of the alpha reservoir. The distribution system is preferably a microscale distribution system.