Abstract: This disclosure presents a method and system aimed at improving the efficiency of conformation sampling for drug discovery or molecular design. An example method employs an iterative process with energy evaluations and Monte Carlo sampling to create a conformation pool. Initially, it calculates the energy of a ligand's initial conformation and detects rotatable bonds. The Monte Carlo algorithm randomly samples and rotates these bonds to generate new conformations, whose energies are assessed. Favorable, lower-energy conformations are directly stored, while higher-energy ones may be stored based on calculated probabilities inversely related to energy differences. The process continues iteratively until a specified exit condition is met, signifying convergence. Notably, this method extends beyond conformational analysis to offer binding guidance, facilitating the design of ligands with enhanced affinity and specificity.

Abstract: This disclosure presents a method and system aimed at facilitating drug development using electrostatics-based preconditioning. An example method may include computing electrostatic potentials of atoms in a protein molecule. Also, the method may include obtaining a drug molecule for binding to the protein molecule. Furthermore, the method may include modifying (i.e., preconditioning) the drug molecule based on the electrostatic potentials of the atoms in the protein molecule, where the modifying may include: placing charged functional groups on the drug molecule based on absolute values of the electrostatic potentials of the atoms in the protein molecule; and placing polar functional groups or heteroatoms into the drug molecule based on relative values of the electrostatic potentials of the atoms in the protein molecule.

Abstract: This disclosure presents a method and system aimed at improving the shape complementarity between pockets and ligands. The method involves several steps, such as determining non-polar interactions among atoms within each region of a molecule, creating point clouds to represent these regions, and generating a mesh that overlays the molecular structure. This mesh enables users to make adjustments to the shape of a ligand, which is intended to enhance the compatibility with the pockets. Additionally, the method provides a visualization of the mesh on the molecular structure, allowing users to observe the precise locations of the regions and the potential fields associated with them.

Abstract: A method of hyperpolarizing diamond particles includes applying a laser to a sample of the diamond particles, irradiating the diamond particles with a sweeping microwave to cause diamond polarization, shuttling the diamond particles through a magnetic field to detect 13C nuclei in the diamond particles, and relaying the diamond polarization to nuclear spins to one of a surrounding solid or fluid.

Abstract: A method of hyperpolarizing diamond particles includes applying a laser to a sample of the diamond particles, irradiating the diamond particles with a sweeping microwave to cause diamond polarization, shuttling the diamond particles through a magnetic field to detect 13C nuclei in the diamond particles, and relaying the diamond polarization to nuclear spins to one of a surrounding solid or fluid.

Abstract: A magnetoencephalography apparatus includes: a lead configured to be secured to a user's head; a first magnetic field sensor attached to the lead, the first magnetic field sensor including a substrate, and an electron spin defect layer on the substrate, the electron spin defect layer including at least one lattice defect, in which a first spin energy level of the at least one lattice defect splits upon exposure to a microwave; and cabling, in which the cabling includes a first microwave transmission line arranged to provide a first microwave field to the electron spin defect layer and in which the cabling includes an optical fiber arranged to provide, from a first end of the optical fiber, a first light signal to the electron spin defect layer and to receive, at the first end of the optical fiber, a second light signal emitted by the electron spin defect layer.

Abstract: A method for automatically detecting the presence of a contrast agent in an x-ray image includes acquiring a preliminary x-ray image. A background image is estimated. The contrast agent is administered. A plurality of image frames is acquired. The background image is subtracted from each image frame. An image having a highest image intensity is selected. A predefined shape model is fitted to the selected image using a semi-global optimization strategy. The fitting of the shape model is used to fit the shape model to each of the subtracted images. A feature value is calculated for each image frame based on pixel intensities of each pixel fitted to the shape model for the corresponding subtracted image. An image frame of peak contrast is determined by selecting the image frame with the greatest feature value.

Abstract: A method for automatically detecting the presence of a contrast agent in an x-ray image includes acquiring a preliminary x-ray image. A background image is estimated. The contrast agent is administered. A plurality of image frames is acquired. The background image is subtracted from each image frame. An image having a highest image intensity is selected. A predefined shape model is fitted to the selected image using a semi-global optimization strategy. The fitting of the shape model is used to fit the shape model to each of the subtracted images. A feature value is calculated for each image frame based on pixel intensities of each pixel fitted to the shape model for the corresponding subtracted image. An image frame of peak contrast is determined by selecting the image frame with the greatest feature value.

Abstract: A videoconferencing service operating method and the videoconferencing service system thereof in which Multipoint Control Units communicate with videoconferencing terminals through a communication network is disclosed in this invention, it is characterized that through a computer network, MCUs are connected with a service center that accepts and processes videoconferencing service request, dispatches MCUs resource, manages centrally and drives videoconferencing service. A service center that is used in the said videoconferencing service operating method and system includes a Web server that receives a subscriber service request on a network, a service-processing module that receives subscriber messages sent centrally by the said Web server and dispatches MCUs resources on the computer network.

Abstract: A videoconferencing service operating method and the videoconferencing service system thereof in which Multipoint Control Units communicate with videoconferencing terminals through a communication network is disclosed in this invention, it is characterized that through a computer network, MCUs are connected with a service center that accepts and processes videoconferencing service request, dispatches MCUs resource, manages centrally and drives videoconferencing service. A service center that is used in the said videoconferencing service operating method and system includes a Web server that receives a subscriber service request on a network, a service-processing module that receives subscriber messages sent centrally by the said Web server and dispatches MCUs resources on the computer network.