In one aspect, the present invention provides a method of selecting or identifying an agent that inhibits a target protein having an active site. In another aspect, the invention provides a method of selecting an agent that inhibits a target protein having an active site for further optimization. In some embodiments, the methods comprise measuring or predicting stability of an induced fit conformation of an agent contacted to an active site of the protein, wherein the agent is selected if the stability of the induced fit conformation of the agent contacted to the active site of the protein is increased relative to a reference stability.

Methods are disclosed for determining an actual concentration of a hydrophobic haptenic analyte in an unknown sample suspected of containing the hydrophobic haptenic analyte, wherein the unknown sample is suspected of containing an interfering substance. A first assay method is conducted on an unknown sample to obtain a measured concentration of the hydrophobic haptenic analyte in the unknown sample. A second assay method is conducted on the unknown sample to obtain a concentration of the interfering substance in the unknown sample. A predetermined correction formula that utilizes the measured concentration of the hydrophobic haptenic analyte and the measured concentration of the interfering substance obtained in step (a) is applied to determine an actual concentration of the hydrophobic haptenic analyte in the unknown sample.

The present disclosure relates to a method for predicting the permeability of a stratum corneum lipid matrix to a compound. The method includes providing a model of the stratum corneum lipid matrix including ceramides, free fatty acids, cholesterol and water. The model includes 25-45% total ceramides, based on the molar concentration of all components except water, whereof more than 90% are in extended configuration, and wherein 0-30% of the total ceramides are O-acyl ceramides and 100-70% of the total ceramides are non-O-acyl ceramides. The model also includes 25-45% fatty acid and 25-40% of cholesterol, wherein 1-40% of the cholesterol is located by the fatty acid moeity of the ceramides, and 0.2-6 water molecules per ceramide molecule. The method includes providing molecular designators of the compound and calculating, via means of computer simulations, the predicted permeability using the model and the molecular designators.

Methods, systems, and apparatus for training quantum evolutions using sub-logical controls. In one aspect, a method includes the actions of accessing quantum hardware, wherein the quantum hardware includes a quantum system comprising one or more multi-level quantum subsystems; one or more control devices that operate on the one or more multi-level quantum subsystems according to one or more respective control parameters that relate to a parameter of a physical environment in which the multi-level quantum subsystems are located; initializing the quantum system in an initial quantum state, wherein an initial set of control parameters form a parameterization that defines the initial quantum state; obtaining one or more quantum system observables and one or more target quantum states; and iteratively training until an occurrence of a completion event.

A computer-readable recording medium stores a determination program that causes a computer to execute a process that includes calculating by referring to a first storing unit storing an electron density of electrons belonging to each atom in a molecule and a degree of overlap of atomic orbitals between the atoms in the molecule, an electron density between a first atom and a second atom different from the first atom respectively selected from the molecule in a structurally stable state; determining a bond type of a bond between the first and the second atoms, based on the calculated electron density and by referring to a second storing unit correlating and storing bond types representing types of bonds between atoms, and conditions for the electron density between atoms for each bond type; and outputting the determined bond type between the first and the second atoms.

A system and method for molecular design and simulation is disclosed. In one aspect, a system for simulating a molecular structure includes a processor configured to simulate the molecular structure, a head-mounted display (HMD) configured to display the molecular structure, and at least one handheld input device. The input device may be configured to: receive input from a user, the input being indicative of movement of the handheld input device in 6 degrees-of-freedom (DoF), and selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF to one of a plurality of defined techniques for altering the molecular structure. The processor may be configured to modify the molecular structure based on the received input as mapped to the selected defined technique.

A method for calculating excited state properties of a molecular system using a hybrid classical-quantum computing system includes determining, using a quantum processor and memory, a ground state wavefunction of a combination of quantum logic gates. In an embodiment, the method includes forming a set of excitation operators. In an embodiment, the method includes forming a set of commutators from the set of excitation operators and a Hamiltonian operator. In an embodiment, the method includes mapping the set of commutators onto a set of qubit states, the set of qubit states corresponding to a set of qubits of the quantum processor. In an embodiment, the method includes evaluating, using the quantum processor and memory, the set of commutators. In an embodiment, the method includes causing a quantum readout circuit to measure an excited state energy from the set of computed commutators.

An exemplary embodiment provides a method of determining formation energy of a multi-element crystal, including: generating information related to a candidate structure of the multi-element crystal and information related to a metal pair included in the multi-element crystal, based on information related to a composition of the multi-element crystal; and determining the formation energy based on the information related to the candidate structure and the information related to the metal pair.

Disclosed herein is a method to recover constituent polymers in multilayer plastic films or mixed plastic wastes. The method comprises selectively dissolving a polymer in a solvent at a temperature, wherein the polymer is soluble, but other polymers in the multilayer plastic film or mixed plastic waste are not. The solubilized polymer is then separated from the multilayer plastic film or mixed plastic waste by mechanical filtration and precipitated by changing the temperature and/or adding a cosolvent. The process is repeated for each of the polymer component, resulting in a number of segregated streams that can then be recycled. Computational tools can be used to select solvent systems and temperatures that selectively dissolve different polymers from among all of the components.

A method for managing flow of particles into an array of pairwise-point-interaction-module includes receiving a first set of particles into a first queue. The first set is a proper subset of a second set of particles that comprises all particles that are to be passed into an array of pairwise-point-interaction-modules during a current time period. Prior to having received all particles from the second set, particles from the first set are allowed to pass from the first queue into the array.