Chemical Patents (Class 703/12)
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Patent number: 7647214Abstract: A method for graphically simulating stable but non-dissipative water in real-time includes steps for modeling multiphase materials with grid of nodes, suppressing numerical dissipation for getting rid of loss of mass of material, and suppressing numerical diffusion for reducing dampening of the fluid motion of materials in liquid phase. The step of modeling multiphase materials includes steps of describing liquid and gas with a set of nonlinear partial differential equations, representing the liquid-gas interface as an implicit surface, and determining properties of the materials, from the information about the liquid-gas interface, including the surface curvature and the surface tension. The set of nonlinear partial differential equations includes multiphase incompressible Navier-Stokes equations. The step of representing the liquid-gas interface includes a level set method.Type: GrantFiled: December 23, 2005Date of Patent: January 12, 2010Assignee: Seoul National University Industry FoundationInventors: Oh-Young Song, Hyuncheol Shin, Hyeong-Seok Ko
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Patent number: 7640150Abstract: An electrode material for a lithium secondary battery which includes particles each having a central portion and a surface portion covering the surface of the central portion. The central portion occupies 80 to 99% of a distance from a center to an outermost surface of the particle and the surface portion occupies 20 to 1% of the distance. The central portion includes LiM1-aDaO2 (M represents Co or Ni, D represents a transition metal element or Al replacing a part of Co or Ni as M, and M is not the same as D) having an ?-NaFeO2 structure. The surface portion includes LiM1-bEbO2 (M represents Co or Ni, E represents a metal element replacing a part of Co or Ni as M, and M is not the same as E) having an ?-NaFeO2 structure. The content of element E in the central portion satisfies the relation of E/(M+D+E)<0.05 in terms of an atomic ratio, and the content of element D in the surface portion satisfies the relation of D/(M+D+E)<0.05 in terms of an atomic ratio.Type: GrantFiled: November 26, 2008Date of Patent: December 29, 2009Assignee: Canon Kabushiki KaishaInventors: Kazunari Hagiwara, Soichiro Kawakami, Katsuhiko Inoue, Nobuyuki Suzuki
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Patent number: 7634390Abstract: A method and computer program product for simulating a pan coating process estimates at least one of tablet coating uniformity or coated tablet weight uniformity for tablets within a tablet bed of a pan. The simulation includes obtaining a plurality of parameters associated with the pan coating process, selecting tablet paths for each cycle of a simulation tablet in the tablet bed, determining a coating amounts for the tablet based on selected tablet paths, determining cycle times for the tablet, and summing the determined coating amounts and cycle times for the tablet. The simulation is repeated for each of a defined number of simulation tablets representing the tablets within the tablet bed to determine tablet coating uniformity and/or coated tablet weight uniformity for the tablets. Tablet paths and/or cycle times are determined randomly, e.g., in accordance with a Monte Carlo method.Type: GrantFiled: November 5, 2004Date of Patent: December 15, 2009Assignee: Particle Coating Technology Solutions, Inc.Inventor: Michael Choi
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Publication number: 20090292517Abstract: A computer-implemented molecular design method constructs and stores a data structure including an atomic data structure, a bond axis data structure, a molecular data structure, an auxiliary data structure, and an event data structure, with respect to data of a given three-dimensional (3D) molecular structure. A partial structure that is a modifying target is determined using the data structure, based on an atom or bond axis that is specified. A modified 3D molecular structure in which the partial structure has been subjected to a modifying operation is specified. An Undo or Redo operation is performed on the specified modifying operation using the data structure.Type: ApplicationFiled: August 5, 2009Publication date: November 26, 2009Applicant: FUJITSU LIMITEDInventors: Hiroyuki Sato, Azuma Matsuura
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Publication number: 20090291878Abstract: Atomic coordinates for human serine/threonine protein phosphotase 2A (PP2A) holoenzyme, as well as methods for using these atomic coordinates to prepare inhibitors of PP2A and inhibitors prepared using such methods are provided herein. A biochemical analysis of the interactions of PP2A holoenzyme is also provided. Compositions including mimetics and small molecules of the invention and, optionally, secondary agents may be used to treat disorders in which PP2A activity plays a contributing role.Type: ApplicationFiled: October 29, 2007Publication date: November 26, 2009Applicant: THE TRUSTEES OF THE UNIVERSITY OF PRINCETONInventors: Yigong Shi, Yongna Xing, Yanhui Xu
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Publication number: 20090291924Abstract: The present invention relates to a computer-assisted method of a designing of a tubulin inhibitor comprising: a) determining an interaction between a tubulin protein and a chemical known to bind the tubulin protein by evaluating a binding of the tubulin protein to the chemical known to bind the tubulin protein; b) based on the interaction, designing a candidate tubulin inhibitor; c) determining an interaction between the tubulin protein and the candidate tubulin inhibitor by evaluating a binding of the tubulin protein to the candidate tubulin inhibitor; and d) concluding that the candidate tubulin inhibitor inhibits the tubulin protein wherein the conclusion is based on the interaction of step c). The invention also provides compositions and methods of treatment of diseases with the candidate tubulin inhibitors.Type: ApplicationFiled: May 21, 2009Publication date: November 26, 2009Applicant: BiPar Sciences, Inc.Inventors: Valeria Ossovskaya, John Burnier, Barry Sherman, Max Totrov
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Publication number: 20090287465Abstract: An optimized compound is derived from a reference compound by replacing its core, or central portion, with a new core. Criteria for accepting a candidate replacement core include said candidate replacement core's ability to connect to the side chains of the reference compound in a chemically reasonable geometry that closely approximates the geometry which said side chains exhibited in the reference compound. The replacement core that substitutes for the core of a reference compound may be extended by linker groups (for example, methylene groups), if said extension improves the achievable alignment of attachment bonds with those of the reference compound over the alignment that could be achieved without the use of linkers. This is done in a single stage, without a combinatorial testing of the number of linkers to be used in the various attachment bonds.Type: ApplicationFiled: May 14, 2008Publication date: November 19, 2009Inventors: Peter S. Shenkin, Richard A. Friesner, Jay L. Banks
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Patent number: 7599822Abstract: A modelling system models a physicochemical process such as a chemical reaction process (1) with mass and heat transfers across liquid, gas, and solid phase boundaries. A model editor receives a components file (2(a)) of chemical species, a natural language process description, (2(b)), a scenarios file (2(c)) having multiple rows (records) each for a different set of conditions, and an experimental data file (2(d)). A validation function (24) parses the input files and also simultaneously automatically builds equations using rules associated with the process description. A simulator function executes a validated model comprising the built equations and data and integrates the equations by determining source and sink values at time steps.Type: GrantFiled: August 5, 2005Date of Patent: October 6, 2009Assignee: Dynochem IP LimitedInventors: Stephen Hearn, Andrew Bird, Joseph Hannon
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Publication number: 20090248321Abstract: A conformation analysis device and analysis method with which discrimination can be achieved even if there is a subtle difference in a conformational structure, a given molecule can be processed in a unified manner, and large-scale computer processing can be performed, and a conformational notation device and notation method with which even in the case where a conformation cannot be uniquely determined if a rule in accordance with the IUPAC Nomenclature is followed, the conformation can be uniquely notated, a given molecule can be processed in a unified manner, and large-scale computer processing can be performed, are provided.Type: ApplicationFiled: April 22, 2009Publication date: October 1, 2009Inventors: Hiroshi Izumi, Atsushi Ogata, Kazuyuki Takeo, Hideki Kobayashi
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Publication number: 20090234629Abstract: The production of fatty acid alkyl esters in a refinery setting is broken into three sections which comprise of: the preprocessing high FFA feedstocks; the transesterification of feedstock into fatty acid alkyl esters and; the purification of the fatty acid alkyl esters. Within each of these sections of the refinery, a system of controls and an on-line, real time series of tests utilizing pH, conductivity, viscosity, near infra red spectroscopy, gas chromatography water content and flash point are utilized to tell a process controller when the product is acceptable to move to the next stage of processing.Type: ApplicationFiled: March 11, 2008Publication date: September 17, 2009Applicant: WHOLE ENERGY FUELS CORPORATIONInventors: Orion Noah Polinsky, Atul Sharad Deshmane
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Publication number: 20090234589Abstract: Methods of identifying irreducible bundles and bond bundles of open systems (such as molecules) are described. Methods of determining chemical properties of the molecules, computer systems and computer readable media are also provided.Type: ApplicationFiled: March 16, 2009Publication date: September 17, 2009Applicant: Colorado School of MinesInventors: Mark E. Eberhart, Travis E. Jones
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Publication number: 20090228259Abstract: Methods for controlling polyolefin reactor temperature. In one embodiment, a simulation model is constructed for improving control of polymerization temperature in a polyethylene loop slurry reactor. The model is used to design the reactor coolant system to capacity and to improve tuning of system controllers, such as the reactor temperature controller and coolant temperature controller. A coolant control valve is sized having a bilinear flow characteristic that improves Cv reproducibility at low coolant flow rates and thus improves reactor temperature control.Type: ApplicationFiled: May 19, 2009Publication date: September 10, 2009Applicant: Chevron Phillips Chemical Company LPInventors: Anurag Gupta, Donald W. Verser
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Patent number: 7585833Abstract: Methods of formulating products having nitrogen-based components to reduce malodor thereof and formulating fragrances to add to the product include selecting at least one malodor-reducing odorant determined by calculated values of air impact, flux, dipole moment, clogP and hydrogen bond donor and acceptor indexes and adding the fragrance to the product to mask malodor.Type: GrantFiled: February 17, 2006Date of Patent: September 8, 2009Assignee: Givaudan Fragrances CorporationInventors: Addi Fadel, Richard Turk, Grant Mudge, Dana Sullivan, Veronica Goberdhan, Annette De Meo
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Patent number: 7584059Abstract: Polypeptides and other compounds that can bind specifically to the CH2-CH3 cleft of an immunoglobulin molecule, and methods for using such polypeptides and compounds to inhibit Fc-mediated immune complex formation, are described.Type: GrantFiled: February 18, 2005Date of Patent: September 1, 2009Assignee: Trinity Therapeuties, Inc.Inventors: Neil M. Bodie, Elliot Altman
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Publication number: 20090209022Abstract: The present invention relates crystals of UMP kinase and computer-assisted methods for screening, identifying, and designing inhibitors and allosteric modulators of UMP kinase.Type: ApplicationFiled: August 15, 2005Publication date: August 20, 2009Applicant: ASTRAZENECA ABInventors: Jason Breed, Peter Doig, Charles J. Eyermann, Richard Pauptit, Julie Tucker
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Publication number: 20090177455Abstract: A method and system for animating a chemical mechanism begins with user selections of an initial chemical structure and an operation to be performed on the chemical structure via a graphical user interface. Based on these selections, an engine determines a resulting modified chemical structure and a chemical mechanism animation. The chemical mechanism animation includes the initial chemical structure, a modified chemical structure and one or more sequential transition frames illustrating a transition between the initial chemical structure and the modified chemical structure. The chemical mechanism is transmitted to a visual display or another readable medium.Type: ApplicationFiled: December 15, 2008Publication date: July 9, 2009Applicant: University of North DakotaInventors: Anamitro Banerjee, Ronald Marsh, Larry D. Louisiana, II
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Patent number: 7558707Abstract: Modeling systems are enhanced by combining physical and virtual modeling techniques to create a hybrid modeling system. Manipulation of physical models results in updated real-time physical characteristics being provided to a virtual model. User manipulation of virtual model characteristics can also be provided and implemented on the physical model using actuators and control devices. The invention also enables multiple users to simultaneously construct and manipulate different portions of a physical model, e.g., of an atom or a molecule, and to have the results of these manipulations provided to a computer system for computational analysis. The results of such analyses can be electronically returned to the physical model, e.g., wirelessly.Type: GrantFiled: December 31, 2003Date of Patent: July 7, 2009Assignee: Molysym, Inc.Inventors: Brian H. Sherman, David F. Green, Karl H. Ruping, Keith DeViere Donaldson
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Publication number: 20090171642Abstract: Methods and systems for estimating the free energy of molecules from a plurality of fragments are disclosed. A number of poses for each fragment in an unbound state and a sum of the free energy values for each fragment may be determined. A number of acceptable poses for each of a plurality of fragments when bound may also be determined. An entropy loss may be estimated based on at least the number of acceptable poses for each of the plurality of fragments when bound and the number of poses for each fragment in an unbound state. A free energy value may be determined for the plurality of fragments when bound based on the entropy loss.Type: ApplicationFiled: December 27, 2007Publication date: July 2, 2009Applicant: LOCUS PHARMACEUTICALS, INC.Inventors: George Talbot, Matthew Clark
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Publication number: 20090153818Abstract: A method for monitoring a photolithography system includes defining a model of the photolithography system for modeling top and bottom critical dimension data associated with features formed by the photolithography system as a function of dose and focus. A library of model inversions is generated for different combinations of top and bottom critical dimension values. Each entry in the library specifies a dose value and a focus value associated with a particular combination of top and bottom critical dimension values. A top critical dimension measurement and a bottom critical dimension measurement of a feature formed by the photolithography system using a commanded dose parameter and a commanded focus parameter are received. The library is accessed using the top and bottom critical dimension measurements to generate values for a received dose parameter and the received focus parameter.Type: ApplicationFiled: December 17, 2007Publication date: June 18, 2009Inventors: Siddharth Chauhan, Kevin R. Lensing, James Broc Stirton
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Publication number: 20090157369Abstract: Provided are methods and systems for determining the structure of a composite or solid solution material for an electrode in lithium-ion batteries. In one embodiment, a method is presented where a building-block database of hypothetical structures containing only one transition metal atom is constructed by use of quantum simulation. Then, a composite model set of structures containing two or more transition metal atoms is constructed by calculating a linear average of parent components from the building-block database of hypothetical structures to determine lattice constants and atomic coordinates of candidates. The composite model set is screened with a local order matrix to subclassify composite models into a subset, such that the composite models share the same property in local transition metal ordering. Still yet, a representative from each subset is selected and a quantum simulation on the representative models is performed to determine the structure of the material.Type: ApplicationFiled: December 12, 2008Publication date: June 18, 2009Applicant: NanoExa,Inc.Inventors: Jun Li, Deepak Srivastava
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Publication number: 20090147342Abstract: The design method for complex electromagnetic materials is expanded from form-invariant coordinate transformations of Maxwell's equations to finite embedded coordinate transformations. Embedded transformations allow the transfer of electromagnetic field manipulations from the transformation-optical medium to another medium, thereby allowing the design of structures that are not exclusively invisible. A topological criterion for the reflectionless design of complex media is also disclosed and is illustrated in conjunction with the topological criterion to design a parallel beam shifter and a beam splitter with unconventional electromagnetic behavior.Type: ApplicationFiled: November 10, 2008Publication date: June 11, 2009Applicant: DUKE UNIVERSITYInventors: Marco RAHM, David R. Smith, David A. Schurig
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Patent number: 7542858Abstract: A simulated battery test device and method that is capable of testing a battery charging circuit and logic circuit to determine proper operation. An operational amplifier is used that can both source and sink current to simulate the operation of the battery. A battery low signal can be generated using the simulated battery test device to test a battery charging circuit and logic circuit in a battery low condition. In addition, a battery open signal can be generated to test the battery charging and logic circuit in a battery open condition. Charging currents are detected to determine if currents fall within an acceptable range.Type: GrantFiled: June 3, 2005Date of Patent: June 2, 2009Assignee: LSI CorporationInventors: Randall F. Horning, Edde Tin Shek Tang, Del Fafach, Jr.
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Patent number: 7542884Abstract: Networked groups of sensors that detect Chemical, Biological, and Radiological (CBR) threats are being developed to defend cities and military bases. Due to the high cost and maintenance of these sensors, the number of sensors deployed is limited. It is vital for the sensors to be deployed in optimal locations for these sensors to be effectively used to analyze the scope of the threat. A genetic algorithm, along with instantaneous plume prediction capabilities meets these goals. An analyzer's time dependant plumes, upwind danger zone, and sensor capabilities are used to determine the fitness of sensor networks generated by the genetic algorithm.Type: GrantFiled: April 12, 2006Date of Patent: June 2, 2009Assignee: The United States of America as represented by the Secretary of the NavyInventors: Jay P Boris, Keith S Obenschain, Gopal Patnaik
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Publication number: 20090130102Abstract: Disclosed herein is the use of three-dimensional structure information to guide the process of modifying antibodies with amino acids from one or more templates or surrogates such that the antigen binding properties of the parent antibody are maintained and the immunogenicity potential is reduced when administered as a therapeutic in humans.Type: ApplicationFiled: March 21, 2007Publication date: May 21, 2009Inventors: David T. Weaver, Michael Rynkiewicz
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Publication number: 20090112543Abstract: A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a selected property of the modified single phase system having a predetermined desired value. The substitute component is determined by the steps of: mutating the sigma profile of a component of an initial system; computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile; comparing the value of the selected property of the modified system to the predetermined desired value; accepting or discarding the mutation based upon a predetermined acceptance standard; and repeating the steps for either a predetermined number of times or until the value of the selected property of the modified system meets the predetermined desired value.Type: ApplicationFiled: October 24, 2008Publication date: April 30, 2009Applicant: E. I. DuPont de Nemours and CompanyInventor: STEVEN RAYMOND LUSTIG
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Publication number: 20090112545Abstract: A material useful as a substitute component for a modified single component system is selected. The substitute component is determined by the steps of: mutating the sigma profile of a component of an initial system; computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile; comparing the value of the selected property of the modified system to a predetermined reference value; accepting or discarding the mutation based upon a predetermined acceptance standard; and repeating the steps for either a predetermined number of times or until the value of the selected property of the modified system meets a predetermined finishing criterion.Type: ApplicationFiled: October 24, 2008Publication date: April 30, 2009Applicant: E. I. DUPONT DE NEMOURS AND COMPANYInventor: STEVEN RAYMOND LUSTIG
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Publication number: 20090112546Abstract: A material useful as an operative component to effect the combination of at least a first and a second immiscible phase into a single phase system, dispersion or emulsion is selected.Type: ApplicationFiled: October 24, 2008Publication date: April 30, 2009Applicant: E. I. DuPont de Nemours and CompanyInventor: STEVEN RAYMOND LUSTIG
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Publication number: 20090112544Abstract: A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a predetermined selected property. The substitute component is determined by the steps of: mutating the sigma profile of a component of an initial system; computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile; comparing the value of the selected property of the modified system to the initial value of the selected property; accepting or discarding the mutation based upon a predetermined acceptance standard; and repeating the steps for either a predetermined number of times or until the value of the selected property of the modified system improves over initial value of the selected property.Type: ApplicationFiled: October 24, 2008Publication date: April 30, 2009Applicant: E.I. DuPont de Nemours and CompanyInventor: STEVEN RAYMOND LUSTIG
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Patent number: 7526415Abstract: A method and a corresponding software and a system for processing a charge distribution according to a spreading function and a predefined operation are described.Type: GrantFiled: June 30, 2005Date of Patent: April 28, 2009Assignee: D. E. Shaw Research, LLCInventors: Yibing Shan, John Klepeis, Michael Eastwood, Ron Dror, David E. Shaw
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Publication number: 20090073439Abstract: Exemplary apparatus and method can be provided for controlling at least one electro-magnetic radiation. For example, it is possible to rotate and/or translate at least one optical waveguide. At least one of the optical waveguide(s) can receive a first radiation at a first wavelength and transmit the first radiation to at least one sample. Such optical waveguide and/or another optical waveguide may receive a second radiation at a second wavelength that is different from the first wavelength. For example, the second radiation may be produced based on an inelastic scattering of the first radiation. In addition, exemplary apparatus and method can be provided which can also be used to receive data associated with the second radiation, determine at least one characteristic of the at least one sample based on the data, and generate the image and/or the map of a portion of the arterial sample based on the at least one characteristic.Type: ApplicationFiled: September 15, 2008Publication date: March 19, 2009Applicant: The General Hospital CorporationInventors: Guillermo J. Tearney, Brett E. Bouma, Jason T. Motz, Joseph A. Gardecki, Alexandra H. Chau
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Publication number: 20090070085Abstract: The present invention performs numerical simulation of surfactant flooding during enhanced oil recovery of a given hydrocarbon reservoir. The present invention utilizes an improved method for determining relative permeability while maintaining physical consistency when the phase behavior varies between different phase Types. This new relative permeability model maintains the physical consistency in the transition from Type II(?) to Type III to Type II(+) systems and vice versa.Type: ApplicationFiled: September 10, 2007Publication date: March 12, 2009Inventors: Irene Lee Gullapalli, Mark Chih-Hung
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Publication number: 20090048814Abstract: A system to simulate pyrotechnic shock may include a pulse or signal generator to generate a predetermined signal waveform. A signal conditioning device may be included to condition the predetermined signal waveform to produce a predetermined shock simulation for a shock test. The system may also include a power amplifier to amplify the conditioned predetermined signal waveform to a chosen amplitude to produce a selected level of shock. A shaker system produces the selected level of shock in response to an amplified signal waveform from the power amplifier. A shock measuring device measures a shock imparted to the test specimen, and an output device presents a result of the shock test on the test specimen.Type: ApplicationFiled: August 15, 2007Publication date: February 19, 2009Inventors: Chi C. Lee, Michael Alan Hiersche, Chhour M. Thong
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Patent number: 7482163Abstract: The catalytic efficiency of supported catalysts containing metal nanoparticles is strongly related to the chemical softness at the surfaces of such nanoparticles. The chemical softness of a nanoparticle is obtained using results from Density Functional Theory modeling, an extended version of Embedded Atom Method modeling, and continuum modeling based on size and shape of the nanoparticle. A metal nanoparticle of a certain size and shape is first modeled using the extended EAM and EAM parameters that have been validated with results from DFT modeling, to obtain atomic energy densities at each atom location. The chemical softness value at each atom location is then calculated from the atomic energy densities and various parameters that are derived based on results from DFT modeling. The surface chemical softness value is derived from the local chemical softness values based on the geometry and atomistic structure of the metal nanoparticle.Type: GrantFiled: February 18, 2005Date of Patent: January 27, 2009Assignee: Nanostellar, Inc.Inventors: Cetin Kilic, Jangsuk Hyun, Ligen Wang, Mats Larsson, Juan Cai, Jifei Jia, Xianghong Hao, Jonathan W. Woo
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Publication number: 20090022732Abstract: The teachings relates to the three-dimensional structure of a crystal of a cytochrome protein complexed with a ligand. The three-dimensional structure of four cytochrome P450 2A6-ligand complexes are disclosed. Cytochrome P450 2A6-ligand crystal structures, wherein the ligand is an inhibitor molecule, are useful for providing structural information that may be integrated into drug screening and drug design processes. Thus, the teachings also relate to methods for utilizing a crystal structure of a cytochrome P450 2A6-ligand complex for identifying, designing, selecting, or testing inhibitors of the cytochrome protein. Such inhibitors are useful as therapeutics for the treatment or modulation of i) diseases; ii) disease symptoms; or iii) the effect of other physiological events mediated by the cytochrome.Type: ApplicationFiled: June 1, 2006Publication date: January 22, 2009Inventors: Eric F. Johnson, Jason K. Yano
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Publication number: 20090024376Abstract: Finite element methods are unsuitable for a dispersed system. Particle methods suitable for a dispersed system are limited in the particle shapes only a sphere that requires many particles to model a complicated shape especially in 3D. Proposed procedures for a particle method are roughly as follows. 1): Judging the existence of the contact between particles as that between mathematically-smooth closed surfaces representing particle shape and size. 2): Assuming an imaginary contact point and an imaginary contact plane the same as when both closed surfaces are reduced with the same scale to touch at one point. 3): Calculating imaginary contact area and imaginary contact stiffness etc. using the above point and plane. Based on these procedures, particle shapes are not limited but smooth. Therefore, a more complicated shaped problem in a dispersed system can be analyzed with less number of particles. Additionally, combined use with finite elements is capable.Type: ApplicationFiled: July 18, 2008Publication date: January 22, 2009Inventors: Akio Hori, Hiromi Kojo
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Patent number: 7476020Abstract: A method, a laboratory device and the use of both are provided for simulating the dynamic temperature behavior of at least one part of a process plant, particularly an industrial reactor. The method provides a temperature profile and/or temperature setpoints at given time intervals for controlling the laboratory device. The temperature profile and/or temperature setpoints are derived from a mathematical model that describes the dynamic temperature behavior of at least one part of the process plant. The temperature profile and/or the temperature setpoints are used by a program for controlling the laboratory device.Type: GrantFiled: September 12, 2006Date of Patent: January 13, 2009Assignee: Mettler - Toledo AGInventors: Benoit Zufferey, Francis Stoessel, Urs Groth
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Publication number: 20080312895Abstract: Embodiments of the present invention provide, among other things, methods, apparatus, and systems for tuning a semiempirical process for predicting energy for different molecular configurations. In an example method, an energy value and an energy gradient are determined for each of a plurality of molecular configurations using an accurate method. A functional form of the semiempirical process is optimized using the determined energy values and energy gradients via multiobjective optimization. The functional form relates one or more parameters to energy values and energy gradients.Type: ApplicationFiled: January 31, 2008Publication date: December 18, 2008Inventors: Kumara Sastry, Duane D. Johnson, Alexis L. Thompson, Todd J. Martinez, David E. Goldberg
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Patent number: 7464012Abstract: Process simulators, including a novel process simulator that utilizes simplified mathematical correlations to predict the performance of equipment or subsystems in a process unit. The process simulator comprises a process correlation that is a mathematical response model for a discrete process system in a process unit. The process correlation is developed by obtaining operating data over a range of operating conditions of the process unit and regressing the operating data to form the mathematical response model. The process simulator calculates a number of output parameters using a number of input parameters. The process simulator outputs the output parameters so they can be used by operating personnel to evaluate the current operations of the process plant and make operating decisions.Type: GrantFiled: November 14, 2005Date of Patent: December 9, 2008Assignee: L'Air Liquide, Societe Anonyme A Directoire et Conseil de Surveillance pour l'Etude et l'Exploitation des Procedes Georges ClaudeInventors: Jean Gallarda, Franck Wegrzyn, Antoine Hernandez, Frederic Bonne, Jan Cobbaut
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Publication number: 20080301071Abstract: A computer implemented method of particular, although not exclusive application to analysing a plurality of molecules which comprises computing a kernel function for each pair of the plurality of molecules, the kernel function being representative of the number of features present in both molecules of the pairs and using the kernel function in a kernel based learning algorithm to model the relationship between the features and a property of the molecules. The method is also applicable to predicting a numerical value representing a characteristic of a molecule and, more generally, modelling instances of data in a database. A particular, although again not exclusive application, is the prediction of toxicity of a molecule.Type: ApplicationFiled: September 8, 2006Publication date: December 4, 2008Applicant: IMPERIAL INNOVATIONS LIMITEDInventors: Stephen Howard Muggleton, Huma Mahmood Lodhi, Michael Joseph Ezra Sternberg, Ataollah Amini
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Patent number: 7454322Abstract: Method of modeling the biodegradation of hydrocarbons trapped in an oil reservoir or trap through the action of the bacterial population in an underlying aquifer.Type: GrantFiled: October 3, 2002Date of Patent: November 18, 2008Assignee: Institut Francais du PetroleInventors: Bernard Carpentier, Ludovic Martin
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Publication number: 20080275686Abstract: A technique for reducing the number of actions performed as part of a molecular modeling simulation is disclosed. For example, embodiments of the invention may be used to reduce the number of comparisons performed in a simulation of binding affinity between a first molecule (e.g., a protein receptor site) and a second molecule (e.g., a ligand). Because such a simulation is typically performed a very large number of times for even one particular first and second molecule, and is further performed for different combinations of first and second molecules, the effect of reducing the number of comparisons is leveraged and can provide a significant impact on overall simulation performance.Type: ApplicationFiled: May 1, 2007Publication date: November 6, 2008Inventors: Timothy John Mullins, Roy Glenn Musselman, Yuan-Ping Pang, Kurt Walter Pinnow, Brian Paul Wallenfelt
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Publication number: 20080275685Abstract: Embodiments of the invention provide a technique for improving the efficiency of a molecular modeling simulation. In one embodiment, the simulation may parse a kd-tree representing a receptor atom to identify atoms of the receptor within a specified distance of a target point. The target point may represent the center of a spherical envelope enclosing atoms of a ligand atom. A miss-accumulation vector may be used to accumulate a miss distance representing the minimum distance between a target point and a given node of the kd-tree. Thus, although the search algorithm may only evaluate the distance between the target point and a splitting dimension at each node of the kd-tree, the miss-accumulation vector may be used to account for distances over multiple dimensions.Type: ApplicationFiled: May 1, 2007Publication date: November 6, 2008Inventors: Thomas Michael Gooding, Kurt Walter Pinnow, Brian Paul Wallenfelt
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Patent number: 7433811Abstract: The invention is directed to methods for direct patterning of silicon. The invention provides the ability to fabricate complex surfaces in silicon with three dimensional features of high resolution and complex detail. The invention is suitable, for example, for use in soft lithography as embodiments of the invention can quickly create a master for use in soft lithography. In an embodiment of the invention, electrochemical etching of silicon, such as a silicon wafer, for example, is conducted while at least a portion of the silicon surface is exposed to an optical pattern. The etching creates porous silicon in the substrate, and removal of the porous silicon layer leaves a three-dimensional structure correlating to the optical pattern.Type: GrantFiled: May 4, 2004Date of Patent: October 7, 2008Assignee: The Regents of the University of CaliforniaInventors: Jun Gao, Michael J. Sailor, Sangeeta Bhatia, Christopher Flaim
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Publication number: 20080243460Abstract: A method of precursor selection for thin film deposition is provided, that includes a group of precursors, using a rule-set for selecting one or more candidate precursors for thermal stability, high growth rate, and low contamination. Candidate geometries and constituent geometries are simulated and optimized, and bond strengths of the candidates and constituents are determined. The rule-set is based on bond strength that compares molecule and constituent energies between a set of bond strengths within a candidate ligand or between a metal atom and one ligand. The rule-set requires metal atom-ligand bonds are between 0.2 and 3 eV, metal atom-ligand bond strengths are less than metal atom-ligand bond strengths of other candidates. The metal atom-ligand bond strength is >T?S, where T is a reaction temperature and ?S is the reaction entropy change and the bond within a ligand, where (ligand bond)>(metal atom and ligand bond).Type: ApplicationFiled: February 14, 2008Publication date: October 2, 2008Inventors: Timothy P. Holme, Friedrick B. Prinz, Masayuki Sugawara
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Patent number: 7429727Abstract: The disclosed technology relates to the analysis of dissociation spectrum data that includes spectral peaks that represent fragments of a parent ion. The parent ion includes molecular subunits that are connected at cleavage sites. The technology accesses the dissociation spectrum data and determines a reference mass of one of the fragments where at least one of the molecular subunits in the fragment is unknown. The technology also selects a candidate parent ion description from a database of molecule descriptions where a computed ion mass of the candidate parent ion description matches the reference mass and scores the candidate parent ion description.Type: GrantFiled: December 13, 2005Date of Patent: September 30, 2008Inventor: Marshall W. Bern
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Publication number: 20080234996Abstract: A one-dimensional structural description of a ligand molecule can be annotated to include, for one or more atoms, information from a force field database. The information can be provided by an Assisted Model Building and Energy Refinement parameter list or a similar source. The annotation can be carried out using one or more intermediate structural description formats and can include identifying one or more fragment types that make up the ligand molecule.Type: ApplicationFiled: October 9, 2007Publication date: September 25, 2008Applicant: Infosys Technologies Ltd. and Indian Institute of Science,BangaloreInventors: Anirban Ghosh, Nagasuma Chandra, Kala Balasubramanian
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Patent number: 7411185Abstract: An atmospheric pressure ionization mass spectrometry system has an atmospheric pressure ionization chamber for ionizing a sample, an evacuated intermediate evacuation chamber into which generated ions are introduced through a capillary tube, and a vacuum chamber further downstream therefrom into which ions are introduced for mass separation. A partition wall separating the atmospheric pressure ionization chamber from the intermediate evacuation chamber includes a small orifice having a diameter corresponding to an internal channel diameter of the capillary tube. The capillary tube is detachably installed on the partition wall so that an outlet end of the capillary tube abuts on the small orifice. The internal channel of the capillary tube is in communication with the small orifice. The capillary tube can be installed and removed from the system without breaching the vacuum.Type: GrantFiled: November 28, 2005Date of Patent: August 12, 2008Assignee: Shimadzu CorporationInventor: Hiroaki Waki
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Patent number: 7412362Abstract: Systems and methods are presented for real-time realistic river modeling. In one implementation, when provided with the physical features of a modeled terrain, the systems and methods described herein automatically determine a watercourse route in relation to the terrain and calculate river borders. The systems and methods then calculate a surface structure for the river between the borders and map texture coordinates to the surface structure. The systems and methods apply textures at the texture coordinates to provide an animated, view-dependent representation of wave geometries for the modeled water surface including reflection, refraction, and Fresnel effects.Type: GrantFiled: May 18, 2005Date of Patent: August 12, 2008Assignee: Microsoft CorporationInventors: Yaohua Hu, Chen Li, Baining Guo, Bruno Silva, Alex Pfaffe, Xin Tong, Gang Chen, Hongbo Jiang
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Publication number: 20080171279Abstract: A method of predicting a Lewis acid-base relative humidity (RH) ratio in a two-component developer comprised of at least a toner and a carrier including selecting a candidate toner, selecting a candidate carrier, and determining the Lewis acid and Lewis base constants for the candidate toner and candidate carrier. In addition, calculating the Lewis acid-base RH ratio wherein the calculated Lewis acid-base RH ratio is related to charge RH ratio.Type: ApplicationFiled: January 17, 2007Publication date: July 17, 2008Applicant: XEROX CORPORATIONInventors: Richard P.N. VEREGIN, Maria N.V. MCDOUGALL, Michael S. HAWKINS, Cuong VONG, Vladislav SKOROKHOD
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Publication number: 20080172216Abstract: A forward synthetic method is described that utilizes recursive application of established organic chemical reactions to derive more complex synthons from available reagents than are available from the reagent synthons themselves. The product of each reaction serves as the starting point for further reactions thereby permitting the generation of multiple complex molecular structures. This synthon generation procedure typically yields 20 ? 30 new structures within the limits of easily accessible syntheses based upon each starting reagent. More complex syntheses yield even more structures. The generated synthons are characterized with a molecular structural descriptor possessing a neighborhood property and can be further characterized with features. The synthons are searched for three dimensional shape and feature similarity to molecular fragments derived from query molecules, typically pharmacological molecules of interest.Type: ApplicationFiled: March 26, 2007Publication date: July 17, 2008Inventors: Richard D. Cramer, Robert Jilek