1750results about "Computational theoretical chemistry" patented technology

A method and system for multi-scale anatomical and functional modeling of coronary circulation is disclosed. A patient-specific anatomical model of coronary arteries and the heart is generated from medical image data of a patient. A multi-scale functional model of coronary circulation is generated based on the patient-specific anatomical model. Blood flow is simulated in at least one stenosis region of at least one coronary artery using the multi-scale function model of coronary circulation. Hemodynamic quantities, such as fractional flow reserve (FFR), are computed to determine a functional assessment of the stenosis, and virtual intervention simulations are performed using the multi-scale function model of coronary circulation for decision support and intervention planning.

This invention provides methods for determining drug specificity, therapeutic index and effective doses for individual patients. According to the methods of the invention, graded levels of drug are applied to a biological sample or a patient. A plurality of cellular constituents are measured to determine the activity of the drug on a target pathway and at least one off-target pathway. A drug specificity is determined by comparing the target and off target activities of the drug. A therapeutic concentration (or dose) is defined as a concentration (or dose) of the drug that induces certain response in the target pathway. A toxic concentration (or dose) is defined as a concentration (or dose) of the drug that induces certain response in the off target pathway. Therapeutic index is the ratio of the toxic concentration over therapeutic concentration. Methods are also provided to determine an effective dose of a drug for a patient by measuring the activity of the drug on the particular patient.

A skin incision device has a casing having a bottom surface with a slot formed therein, a cover positioned on the casing and slidable in a direction toward the bottom surface, a blade positioned in the casing adjacent the slot, an actuator cooperatively positioned between the cover and an interior of the casing, and a carriage element. The actuator engages the blade by its horizontal displacement triggered by the slidable movement of the cover toward the bottom surface of the casing. The carriage element guides the movement of the blade between a pre-actuated position and a post-actuated position. The blade moves outwardly through the slot, cuts with a horizontal movement, and returns inwardly through the slot.

A system and method is provided for using a communications network coupling a plurality of computer systems, a database, and a at least one external data source together to facilitate communication therebetween. The plurality of computer systems is configured to extract at least one term from a medical order for the patient, identify at least one medical concept related to an extracted term, and identify at least one medical data element related to an identified medical concept. The plurality of computer system is further configured to query the database for the identified at least one medical data element, query the at least one external data source to retrieve at least one guideline for performing at least one intervention associated with the at least one medical data element, and generate a user interface that displays at least a portion of a result from the queries.

The method according to the invention allows the formation of oil and the retention phenomenon in the mother rock to be modelled. Organic matter characterization experiments are used to establish the molecular model (MM) of the initial sample (E). The thermal cracking reaction of this molecular model is reproduced by dynamic molecular simulation computations with a reactive force field (RMD) and validated by comparison with experimental data. The reaction mechanism obtained (SR) allows to carry out a kinetic study (C) by variation of the temperature parameter. The phase equilibria (PES) of the reaction medium are determined at any time from dynamic simulation. The successive phase equilibrium assessments at various progress stages of the cracking reaction allow following the physicochemical evolution (PC) of the thermal maturation of the organic sample studied. The free hydrocarbons (liquid and gaseous) that are not retained in the solid residue can be quantified throughout numerical modelling of the sample maturation; representing, in the sedimentary basins, the hydrocarbons that are not retained in the organic matrix of the mother rock (Q). This quantity can be used as an indicator or an input value for the retention threshold in basin models.

A method for the evaluation, design and optimization of in-situ bioconversion processes for the conversion of carbon to methane and other useful gases and liquids. The method utilizes a comprehensive computer simulation model for accurately simulating the physical and dynamic conditions in a subterranean carbon-bearing formation and the effects of stimulating the growth of indigenous or non-indigenous microbes therein for the bioconverstion of carbon to methane and other useful gases and liquids. The method enables the prediction of bioconversion rates and efficiencies under a range of variables, and thus provides for the optimization of in-situ bioconversion process design and operation.

A flexible, multi-product, multi-technology, expandable facility for manufacturing products, such as biologicals, pharmaceuticals, or chemicals, and manufacturing processes using elements of such a facility.

Problem The problem is to facilitate viewing of temporal correlation between patient's chief complaint and doctor's interview results associated with the patient's chief complaint. Means of Solution The temporal correlation can be viewed by providing an electronic medical information system equipped with a control server comprising an input means for inputting, among the information written on the chart, the patient's chief complaint information into a chief complaint information file and for inputting the doctor's consultation information associated with the patient's chief complaint information into a consultation information file; an accumulation means for accumulating the chief complaint information and consultation information; a calculation means for scoring, with respect to each date of consultation, the latest chief complaint information and consultation information input by the input means, and the past chief complaint information and consultation information accumulated by the accumulation means, respectively; a generation means for automatically generating, based on the scores, a list by which the temporal variation of the chief complaint information and consultation information can be viewed.

The present invention provides for the first time a quantum mechanics-based method for scoring protein-ligand interactions and binding affinity predictions, using quantum mechanical Hamiltonians and/or a combined quantum mechanical/molecular mechanical approach, and Poisson-Boltzmann (PB)-based solvation methods. Also provided is a method for using quantum mechanics to describe the enthalpic and solvation effects of binding. The method comprises comparing the calculated binding affinities to experimental values in order to measure the success of the method. The methods disclosed herein may further be used to score protein and drug or protein and inhibitor interactions. The present method can predict the free energy of binding of protein-ligand complexes with high accuracy so as to enable lead optimization, thus serving as a powerful tool in computational drug design.

A method of designing a material by optimising values for design variables includes the steps of: (i) providing one or more property models that produce a prediction for a value of a respective property of the material as a function of the design variables and produce a value for the uncertainty in the prediction, (ii) setting a specification target for a desired value for each property and a probability for that specification target to be met or exceeded, (iii) determining a probabilistic target for a value for each property, the probabilistic target being based on the specification target and the probability, and defining a merit index factor based on the degree to which a given prediction satisfies the probabilistic target, (iv) constructing an overall merit factor from the individual merit index factors of the properties, and (v) determining a set of optimal design variables that optimise the overall merit factor.

A method for partitioning a molecular subset is described. The partitioning method takes into account molecular structure and its manner of storage and transmission, transformations to be applied to the molecular subset and their implementation, and constraints imposed by the implementation of the partitioning method. Using this method, a molecular subset can be stored, transmitted, and processed more efficiently. The resulting efficiency makes it possible to design and run applications which require complex molecular processing, such as rational drug discovery, virtual library design, etc.

Computerized systems and methods are used to create a model of interaction energies between a group of bodies, such as molecules or atoms in solution. A computer simulation of the molecular interactions of bodies in solution is performed by first creating a coordinate system that defines a position of each body in a two dimensional or a three-dimensional space. The system then divides the coordinate system into subsections called bins. Bins may be of different sizes. The number and size of bins varies depending on the number of bodies and each body's calculated position in the coordinate system. The number of bins is optimized, selected so that a maximum number of bins contain only one body. This means there is also a corresponding minimum number of bins that contain either multiple bodies or no bodies. The systems and methods select a radius at which, at a certain distance from a selected molecule, the effect of other molecules on the selected molecule approximates zero. The binning system thus computes all of the significant interactions between N bodies in a solution without missing interacting pairs of bodies and without testing every possible interaction.

The invention relates to an electrochemical-thermal-mechanical coupling model of a lithium ion battery and a modeling method. Based on a classic electrochemical quasi-two-dimensional model of the lithium ion battery, heat generated by electrochemical reaction of the battery in use is introduced; meanwhile, a three-dimensional lumped parameter thermal model is adopted to simulate temperature changein the battery cycle process, a mechanical damage model of the battery in the whole life cycle is established to describe the influence of ion diffusion induced stress on the service life of the battery in the charging and discharging process of the battery, and a dynamic parameter compensation method is utilized to couple the models. The lithium ion battery electrochemical-thermal-mechanical coupling model generated by using the model building method can be used for estimating and predicting the monomer temperature of a battery thermal management system (BTM) and researching the physical property change and thermal runaway of the battery; a basis is provided for research on the performance evolution law of the lithium ion battery, and the method has important significance in slowing downbattery aging and prolonging the service life.

The invention refers to a method for the accurate determination of van der Waals parameters for high-precision determination of crystal structures and/or energies, comprising the steps of: numerically simulating at least one crystal structure based on density functional theory (DFT) calculations combined with a potential energy term representing van der Waals interactions; providing reference data containing accurate information about said at least one crystal structure; defining a deviation function (F) quantifying a deviation between said reference data and said at least one simulated crystal structure; fitting at least one parameter of said van der Waals potential term in such a way as to minimize said deviation function (F); and obtaining the accurate van der Waals parameters from the best fit. The invention furthermore deals with a hybrid method for the accurate van der Waals parameters from the best fit. The invention furthermore deals with a hybrid method for the accurate determination of crystal structures and/or energies based on such a parameter determination as well as the general application of such a hybrid method to the energy ranking of polymorphic crystal structures.

An olfaction processor (OLP) (100) that generates RAW data (35) including content data (139d) relating to chemical substances is provided. The OLP (100) includes a generator (130) that generates the RAW data (35). The chemical substances include at least one of compounds, molecules, and elements. The generator (130) includes a conversion unit (131) that converts intensity variations, which show detected chemical substances included in data from at least one sensor that detects an amount that changes due to presence of at least one of the chemical substances, to the content data (139d) by mapping onto a frequency space where a plurality of frequencies have been respectively assigned to a plurality of specified chemical substances.

The invention discloses a polycrystal geometric modeling method. The polycrystal geometric modeling method comprises the steps that an MATLAB is utilized to generate a polycrystal pretexture, and a vertex coordinate value and marshalling sequence index value of each crystal face of each crystalline grain are gained; according to the obtained vertex coordinate value and the marshalling sequence index value, a geometric model of polycrystals are constructed in an ANSYS; then a grain orientation random factor method is adopted to generate each crystalline grain with random orientation, and aftera material parameter is given to each crystalline grain, mechanical model of a body-centered cubic polycrystal microstructure is obtained. The polycrystal geometric modeling method has the advantagesthat the problem that the coordination of unit attribution of every two adjacent crystalline grains is considered when unit attribution seed points are divided during modeling is solved; the implantation of a cohesion layer with the thickness is considered more conveniently, the use range of the model is expanded, and a foundation is laid for the subsequent research and optimization of BCC metal polycrystals.

Methods, systems, and computer program products for computational polymer processing including, without limitation, computational amphiphilic polymer design, conformational energy minimization, generation and refinement of torsional parameters for sub-units of potential polymers, generation of modified force field parameters, and prediction of conformational information for potential polymers. A target polymer backbone or portion thereof is identified. Small model compounds that have structural connectivities that are similar to structural connectivities of the target polymer backbone or portion thereof, are identified, whereby the combination of the small model compounds serve as a model of the target polymer or portion thereof. Gradient-corrected density functional theory (“DFT”) torsional potentials are calculated for the small model compounds, wherein energies are calculated at unconstrained and constrained geometries of the selected small model compounds. New torsional parameters are then obtained from the DFT torsional potentials. The new torsional parameters are combined with other terms to form a modified (or new) force field for the target polymer backbone or portion thereof. Molecular dynamics and configurational-biased Monte Carlo (“MD/MC”) simulations are performed using the modified force field, whereby results of the MD/MC simulations serve as predicted conformation properties of the target polymer backbone. The predicted conformation properties for the multiple target polymer backbones are then used to select one or more of the target polymer backbones as candidate amphiphilic polymer backbones for synthesis.

Business methods for the commercialization of antimicrobial and cytotoxic compounds, including antibiotics and chemotherapeutic agents, are disclosed. According to one embodiment of the invention, drugs that are found to be effective but unsafe at therapeutic dosages are rescued by way of the use of an inhibitor of DNA repair, recombination, or replication, which sensitized microorganisms and cells, thereby permitting their use at a lower and safe dosage. In another embodiment, drugs that are found to be effective but cost prohibitive are rescued by way of the use of an inhibitor of DNA repair, recombination, or replication, thereby permitting their use at lower dosages and costs. A biopharmaceutical company may then, commercialize or charge royalties on such drugs.

A particle size distribution creating method includes a particle size range determining step, an integrating step of integrating the frequency of appearance of particles within the particle size range determined in the particle size range determining step, a division point determining step of determining particle sizes that provide division points, using the integral of the frequency of appearance obtained in the integrating step, and a typical point determining step of determining the minimum particle size, maximum particle size and the particle sizes of the division points as typical points. This method is characterized by assuming a particle size distribution which contains particles having the particle sizes of the respective typical points and is plotted such that the frequency of appearance of the particles having the particle size of each of the typical points is equal to the integral over each of the regions defined by the typical points, and obtaining the assumed particle size distribution as a particle size distribution model.

The invention relates to the automatic generating method of the molecular mechanic field's parameter, including the method to generate automatically the parameter of the molecular mechanic that is required in molecular simulation, and it can be used for basic research such as the materials science, life sciences, medication science, and chemical industry and so on. The main content of the invention are: searching the only molecular-model collection which can be used for generating the molecular field's parameter for the goal molecular; carrying quantum-mechanical calculation on the molecular-model collection to get the reference data that can be used for fitting the molecular mechanics field; fitting automatically a lot of nonlinear data; verifying automatically the fitting results; storing and managing the data and fitting results referred above with database. The invention can solve the bottle-neck problem that lacking perfect and precise force-field in the use of the molecular simulation technique abroad at present. The invention provides a new systematic method which can deduce molecular force field quickly, exactly and automatically.

The computerized method, software, and product of this invention implements a process for computationally designing proteins and/or associated molecular targets with desired quantitative stability/flexibility relationships (QSFR). QSFR is an innovative, high dimensional metric calculated using an improved Distance Constraint Model (DCM). This invention includes three distinct aspects: (i.) utilizing QSFR in computational molecular design of protein sequences, or variations of molecular structures, to have specific stability and flexibility relationships deemed important for biochemical function for specified thermodynamic and solvent conditions; (ii.) utilizing QSFR to optimize thermodynamic and/or solvent conditions necessary for a specified molecular system to exhibit protein function characteristics, such as improved catalytic efficiency; and (iii.) utilizing QSFR to computationally screen or design small molecules and/or design its putative receptor so as to exhibit a desired affect on protein function.