140 results about "Molecular model" patented technology

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.

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.

A molecular modeling kit including a three-dimensional body providing a physical representation of at least one atom. The three-dimensional body can define a cavity and include a self-reorienting magnet at least partially disposed in the cavity. The magnet can be configured to realign relative to the cavity when in proximity with a second magnet such that magnetic poles of the self-reorienting magnet and the second magnet are aligned for attraction. The second magnet can be external to the three-dimensional body.

Embodiments of the invention provide methods for evaluating the accuracy of a molecular model properties model (or predictions generated using a molecular properties model). The accuracy of a molecular properties model may be evaluated using three general approaches, (i) by using the same data set to both train the model and to estimate the accuracy of the model, (ii) by using distinct data sets to train and subsequently test a model, and (iii) by using multiple models (or sets of predictions).

The invention relates to the technical field of nuclear radiation protection, and provides a point kernel integration method and Monte Carlo method coupling-based radiation shielding calculation method. The method comprises the steps of establishing a geometric part of a point kernel integration sub-model; establishing a source item part of the point kernel integration sub-model, and performing discrete processing on a body source or a surface source; solving attenuation of the source item in the point kernel integration sub-model; solving a wide beam accumulation factor; solving a point kernel integration equation to obtain the dosage rate or the flux density of a shielding region; according to variable parameters provided by a user, performing iterative calculation; comparing all geometric information obtained by calculation with the dosage rate / the flux result to obtain an optimal model meeting the demand; according to the optimal model, building a Monte Carlo sub-model; solving theMonte Carlo sub-model by using a Monte Carlo calculation program; and comparing calculation results of the Monte Carlo sub-model and the point kernel integration sub-model. According to the calculation method, the calculation correctness can be assessed during the iterative calculation, so that the calculation precision is improved and relatively high calculation efficiency can be achieved.

A computer readable medium holding data of a molecular model of a ligand-gated ion channel receptor and / or a computer system for modeling said receptor are provided by the instant invention. The molecular model can be used to design novel compounds having activity as non-competitive inhibitors of the ion channel. A preferred embodiment of the invention relates to nicotinic acetylcholine receptors. Compounds having activity as non-competitive inhibitors of ligand-gated ion channel receptors and methods for inhibiting the receptor and treating diseases or disorders mediated by function of the receptor are also disclosed.

Described herein are methods for identifying compounds useful for producing heavy oil from an underground reservoir. The methods facilitate the development of chemicals with improved physicochemical features. The methods generally involve first identifying a physicochemical property of a compound that needs to be improved in order to increase the efficiency of heavy oil removal from underground reservoirs. Next, the physicochemical property is calculated by molecular modeling using semi-empirical or ab-initio calculations. By modifying the molecular model of the compound, the targeted physicochemical property can be optimized. After a suitable compound has been identified, the compound can be synthesized and evaluated.

To facilitate preparation of a molecularly imprinted polymer (MIP) which specifically binds a particular template substance, a virtual library of functional monomers is screened to find those that interact strongly with a molecular model of the substance. A selected few are then "annealed" with the substance in a computer simulation. This shows the optimum ratios of template substance to individual monomers. An appropriate mixture of monomers is then polymerised in the presence of the template to produce a MIP.

The invention relates to three-dimensional molecular structure determination of polymers, three-dimensional computer molecular modeling, rational drug design, and immunomodulatory polymers. In particular the invention is directed to immunomodulatory polymers, as well as to methods for designing, selecting, and screening therapeutic agents having immunomodulatory activity.

The invention provides a method for calculating a chemical substance solubility parameter by using computer simulation. The method comprises the following steps: constructing a molecular model of a chemical substance to be calculated and performing energy minimization calculation; constructing a unit cell structure of an amorphous aggregate of the chemical substance to be calculated; performing energy minimization calculation and molecular dynamics calculation on the unit cell structure, to obtain the cohesive energy density of the chemical substance from the calculation; and calculating the square root of the cohesive energy density to obtain the solubility parameter. The method for calculating the chemical substance solubility parameter by using computer simulation provided by the invention has the advantages of fast calculation and accurate result, and is applicable to solving the technical problem that the compatibility of different substances is difficult to judge in the petrochemical industry.

The invention relates to an esophageal squamous cell carcinoma autoantibody molecular marker model and an application thereof. The molecular model mainly comprises an ALDOA autoantibody, an ENO1 autoantibody, a p53 autoantibody, and an NY-ESO-1 autoantibody, and can be used for preparing a kit for distinguishing esophageal squamous carcinoma patients and healthy medical examiners. The kit for detecting esophageal squamous cell carcinoma patients mainly comprises recombinant ALDOAD protein, recombinant ENO1 protein, recombinant p53 protein, and recombinant NY-ESO-1 protein. According to the esophageal squamous cell carcinoma autoantibody molecular marker model and the application thereof, the ENO1 autoantibody is found to be elevated in serum level in the esophageal squamous carcinoma patients for the first time, and is jointly detected with the ALDOA autoantibody, the p53 autoantibody, and the NY-ESO-1 autoantibody for distinguishing the esophageal squamous cell carcinoma patients andthe healthy medical examiners, and has a better distinguishing effect than a single index detection; and in addition, the detection method adopted by the invention is an enzyme-linked immunosorbent assay indirect method, is simple and convenient to implement, has good sensitivity and specificity, and is a method which is mature and reliable and can be widely used in base layer hospitals.

Embodiments of the invention provide methods for evaluating the accuracy of a molecular model properties model (or predictions generated using a molecular properties model). The accuracy of a molecular properties model may be evaluated using three general approaches, (i) by using the same data set to both train the model and to estimate the accuracy of the model, (ii) by using distinct data sets to train and subsequently test a model, and (iii) by using multiple models (or sets of predictions).

This disclosure relates to a system and method for applying a prediction of permeability of shale gas in porous media at different pressure conditions to a shale gas production. The method uses a molecular model that accounts for slippage and adsorption effects under the different pressure conditions including simulated gas flows in a large computational domain representing a sample of shale rock. This system and method provides a computationally efficient processing to determine permeability variations of shale gas with the different pressure conditions.

Heparan sulfate originating from rat tissue and its production are disclosed. The procedures is carried out by homogenizing rat tissue, degreasing, hydrolyzing by protease, hydrolyzing by alkali, deproteinizing, centrifugalizing, taking out purified liquor, dialyzing, depositing dialyzate by cetylpyridinium chloride, hydrolyzing by RNase and chondroitinase ABC, and separating by ionic exchanging column. It has special raw material, better product anticoagulant and antiradiation performances, and various Heparan sulfate. It can be used for research on medicinal molecular model structure and protein interaction. I

A method and system of transforming a product development process to reduce time in bringing a product to market through high throughput experimentation and advanced statistics and informatics, to transform the product development to a level of higher correlation with engine tests, and to develop better commercial products. This is achieved by modeling in Silico a plurality of component molecular models; deriving in Silico molecular characteristics (descriptors) for each of the plurality of compiled molecular models; creating at least one combinatorial library database record for each of the formulations, the at least one record having a plurality fields for storing information about compositional characteristics; receiving specification requirements for a lubricating oil composition; selecting from a database entries corresponding to compositions having specifications comparable to the received specification requirements; formulating a new lubricating oil composition to comply with received specification requirements; testing the new lubricant oil for compliance with received specification requirements; repeating the selecting, formulating, and testing steps until compliance with received specification requirements is achieved; and correlating the new lubricating oil composition to actual engine performance.

The invention relates to the field of fluid mechanics, in particular to a computation method for gas gliding flow in a micro-fluid device in a complex geometrical boundary. The method includes the steps that firstly, based on a finite volume method, a computational domain and a computational boundary are discretized through mesh generation software; secondly, based on a Maxwell molecular model and mass, momentum and energy conservation in a Knudsen layer, a speed gliding model suitable for a complex geometrical surface is acquired; thirdly, by the application of the model and in combination with fluid computation business software ANSYS and FLUENT, a user-defined function is compiled, and the gliding speed of rare gas on the complex geometrical surface is computed. The geometrical boundary is high in adaptability, and the method is capable of being combined with the existing business software and convenient to use.

Belonging to the technical fields of biomedical materials and nanotechnologies, the invention discloses a synthesis method of a polypeptide-nanogold particle drug carrier. A drug delivery system comprises polypeptide modified nanogold particles and a drug molecular model encapsulated therein, or in other words, the nanogold particles are modified by polypeptide molecules on them so as to prepare the nanogold particle drug delivery system. By adjusting the proportions of stable polypeptides and functional polypeptides in an initial reaction mixture, polypeptide-nanogold carriers with different packaging abilities can be obtained. Experiments prove that, the method has the advantages of simple operation and less time consumption, and has a very good cell delivery effect on the drug molecular model. The drug carrier synthesized by the method has good biocompatibility and small toxic and side effect in organisms, thus being applicable to cancer treatment.

A computer aided rational molecular design method that includes establishing a virtual library of functional monomers each having a portion that is capable of polymerizing and a functional group that is capable of interacting with a template molecule with the aid of a computer, designing a molecular model of a biological template molecule by a computer facilitated molecular mechanical method and screening said virtual library of functional monomers and selecting those monomers which have the highest binding score to the template molecule by their functional group.

The invention discloses a grid-based computational chemistry application integrated system, which comprises distributed chemical resource modules, a grid middleware module and an operation interface module. The chemical resource modules are distributed at different grid nodes and include computing resources provided with computational chemistry application software and chemistry knowledge units with conceptions and methods relative to the chemistry field. The grid middleware module realizes share and collaboration of resources, forms a computing platform having performance higher than that of the single machine, and comprises a service interface unit, an operation dispatching unit and a knowledge base unit. The operation interface module comprises a molecular modeling unit for transforming molecular models into data structures inside computers, a molecular visualization unit for displaying three-dimensional structure of molecules, an operation managing unit for assisting users to submit operations to the grid and monitoring, operating and downloading the operations, and a management community unit. Molecular modeling, visualization, computing and result acquisition can be realized for users by the system, so that the users enjoy the convenient one-stop service.

Methods and systems for estimating conductivity of clay mineral systems, and for applying the estimates in larger-scale analysis. Conductivity of the clay may be estimated by constructing a molecular model of an anhydrous charge-neutral clay, and then assigning a charge density by substitution of ions in the model of the clay structure. Counterions are inserted for charge neutrality, and water molecules are added to the model to reflect a selected level of hydration. Following assignment of force-field coefficients, molecular dynamics simulation provides data from which diffusion coefficients can be estimated. Application of the Nernst-Einstein relationship to the diffusion coefficients of the counterions provides the ion conductivity of the clay system. This conductivity can be used to derive a formation factor, and can be applied in direct numerical simulation analysis.

Chemical compounds derived by in silico molecular modelling, having a well defined structure suitable for the blocking of the phosphorylation event, through the specific interaction of the chemical with the Casein Kinase 2 enzyme substrate phosphorylation domain or it's neighbourhood. This invention comprises also the pharmaceutical compositions containing such compounds, and their use in the preparation of medicines or agents for the treatment of diseases or conditions related with neoplasic processes.

The invention discloses a display device for chemistry teaching and a use method thereof, comprising a storage seat, a display case and a top plate, wherein a support pad is bonded at four corners ofthe lower end of the storage seat. A beneficial effect is as follow: a storage seat, a hydraulic lifting lever, a hydraulic motor III, a fixing groove and a fixing block are arranged, convenient storage of the device can be realized, the invention can effectively save the volume of the device, so that the device can be carried more conveniently; the sliding support seat I, the sliding support seatII, a hydraulic motor I, a hydraulic motor II, a glass cover, a hydraulic push rod I and a hydraulic push rod II are arranged, it can realize the convenient display of molecular model and glass testtube, and can effectively prevent the peculiar smell from escaping from the reagent in the glass test tube during the display process, by setting up a video player, an electronic pen and a display screen and combining manual teaching with video teaching, not only the students' enthusiasm can be improved, but also the efficiency of display teaching can be improved effectively.

The invention discloses a kit for distinguishing colorectal adenomas from colorectal cancer. The kit for distinguishing or assisting in distinguishing the colorectal adenomas from the colorectal cancer comprises a device for detecting phospholipids content and a contrast card established by the phospholipids content, wherein phospholipids are sphingosylphosphorylcholine (SPC), 16:0 sphingomyelin (SM), 18:0SM, 14:0 lysophosphatidylcholine (LPC), 16:0LPC, 18:0LPC, 20:0LPC and 22:0LPC. Saturated LPC, SPC and SM are taken as markers, and a molecular model for distinguishing the colorectal adenomas from the colorectal cancer is established, and has colorectal cancer distinguishing sensitivity of 90 percent and colorectal cancer distinguishing specificity of 93 percent.

A molecular modeling kit including a three-dimensional body providing a physical representation of at least one atom. The three-dimensional body can define a cavity and include a self-reorienting magnet at least partially disposed in the cavity. The magnet can be configured to realign relative to the cavity when in proximity with a second magnet such that magnetic poles of the self-reorienting magnet and the second magnet are aligned for attraction. The second magnet can be external to the three-dimensional body.

The invention refers to modular components to be used in the construction of molecular models representing protein structures. More specifically, the invention discloses components representing parts of the protein which do not form elements of secondary structure and parts of elements of secondary structure, as well as their connections, to build models representing the fold of any protein structure, or even models which are proportional to their real size by establishing a given scale. Said models are useful for teaching purposes and for visualizing protein structure during research work in the field.

The invention discloses a method and a device for calculating ground state energy of chemical molecules, and a computer storage medium. The method is used for quantum calculation, and comprises the following steps: receiving a molecular model configuration instruction; generating each molecular model in a to-be-calculated molecular model group according to the molecular model configuration instruction; generating calculating parameters according to a parameter setting instruction; in response to a calculation instruction, calculating the energy of each molecular model according to the calculation parameters; and determining that the minimum energy of the molecular model in the to-be-calculated molecular model group is the ground state energy of the chemical molecule corresponding to the molecular model. According to the method and the device, the ground state energy of the chemical molecule can be calculated so as to determine the ground state of the chemical molecule and provide support for quantum calculation research. The method and the device are simple to operate and easy to implement.

A novel computational method and generation of mutant butyrylcholinesterase for cocaine hydrolysis is provided. The method includes molecular modeling a possible BChE mutant and conducting molecular dynamics simulations and hybrid quantum mechanical / molecular mechanical calculations thereby providing a screening method of possible BChE mutants by predicting which mutant will lead to a more stable transition state for a rate determining step. Site-directed mutagenesis, protein expression, and protein activity is conducted for mutants determined computationally as being good candidates for possible BChE mutants, i.e., ones predicted to have higher catalytic efficiency as compared with wild-type BChE. In addition, mutants A199S / A328W / Y332G, A199S / F227A / A328W / Y332G, A199S / S287G / A328W / Y332G, A199S / F227A / S287G / A328W / Y332G, and A199S / F227A / S287G / A328W / E441D all have enhanced catalytic efficiency for (−)-cocaine compared with wild-type BChE.

The invention provides a method and a device for achieving a deep neural network model based on a heterogeneous model graph. The method comprises the following steps: executing a splitting operation of splitting a deep neural network model into a plurality of sub-models according to a predetermined splitting standard; according to the performance of the plurality of split sub-models on each processor, merging at least part of the sub-models to obtain merged sub-models and corresponding relationships between the merged sub-models and the processors, the corresponding relationships representingthat the merged sub-models have optimal performance when running on the corresponding processors; constructing a heterogeneous graph which reflects the corresponding relationship and consists of the merged sub-models; and executing the sub-models in the heterogeneous graph for the input task.

An autonomous molecular computer that, when coupled to a molecular model of a disease, is capable of disease diagnosis. The computer preferably performs such diagnosis by detecting one or more disease markers. For example, optionally and preferably the molecular computer checks for the presence of over-expressed, under-expressed and mutated genes, applies programmed medical knowledge to this information to reach a diagnostic decision.

A molecular model for chemistry that shows a molecular structure by expressing the distance between the atoms obtained by molecular structure analysis as the total length from two atoms and one bond as well as accurately visualizing the molecular structure without using numeric values of the van der Waals radius or covalent bond radius. The molecular model is provided with a spherical body representing the atom and a bonding rod representing an inter-atomic bond. The molecular model is to establish a general solution with versatility by (a) differentiating the radiuses of the spherical atoms in the valence state rather than an element unit, and applying different radial lengths even within the same element, and (b) applying the bonding rod differentiated by the bonding state between the atoms.