Matches 1 - 50 out of 172 1 2 3 4 >


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US20120259609 AUTOMATED, OBJECTIVE AND OPTIMIZED FEATURE SELECTION IN CHEMOMETRIC MODELING (CLUSTER RESOLUTION)  
A novel metric, termed cluster resolution, which compares the separation of clusters of data points while simultaneously considering the shapes of the clusters and their relative orientations....
US20130046482 SYSTEM AND METHOD FOR ASSOCIATING A MODULI SPACE WITH A MOLECULE  
The present invention relates to a system and a method for constructing and associating a moduli space to a molecule or a model of a molecule. This mathematical representation of molecular...
US20100312538 APPARATUS FOR IN SILICO SCREENING, AND METHOD OF IN SILOCO SCREENING  
The present invention provides an apparatus including a compound database which has been produced by extracting fingerprints of compound related to plural atoms in a compound for each candidate...
US20140274751 CHEMICAL IDENTIFICATION USING A CHROMATOGRAPHY RETENTION INDEX  
Provided herein is technology relating to identifying unknown compounds and particularly, but not exclusively, to methods and systems for identifying unknown compounds by gas chromatography-mass...
US20110202328 System for the determination of selective absorbent molecules through predictive correlations  
A method for determining absorbent molecules that are effective for the property of acid gas removal from feedstreams comprising a) determining a set of known molecules that are effective for acid...
US20140214379 System and Method for Reactive Transport Modeling  
The system and method described herein describe using a cross-linkable re-entrant software instances or routine to create software for modeling reactive transport. An arbitrary number of instances...
US20110257947 COMPUTER METHOD AND SYSTEM FOR PREDICTING PHYSICAL PROPERTIES USING A CONCEPTUAL SEGMENT MODEL  
Methods of conducting industrial manufacture, research or development. The method comprise computer-implemented steps of modeling at least one physical property of a mixture of at least two...
US20110029118 METHOD AND APPARATUS FOR MODELING CHEMICALLY AMPLIFIED RESISTS  
Some embodiments provide a system for accurately and efficiently modeling chemically amplified resist. During operation, the system can determine a quenched acid profile from an initial acid...
US20060155520 Model-based pre-assembly testing of multi-component production devices  
A multi-component production devices in accordance with a device design having performance specifications is made by a method comprising receiving respective component behavioral models of the...
US20110130543 CHOLESTEROL CONSENSUS MOTIF OF MEMBRANE PROTEINS  
The invention provides the structure of a human β2-adrenergic receptor, a cholesterol consensus motif, and methods of identifying modulators of G-protein coupled receptors (GPCRs). Methods of...
US20120237856 SELECTION METHOD FOR ADDITIVES IN PHOTOPOLYMERS  
The invention relates to a method for selecting compounds which can be used as additives in photopolymer formulations for producing light holographic media, and to photopolymer formulations which...
US20110125478 METHODS AND SYSTEMS FOR DETERMINING LOCALIZED DIELECTRIC PROPERTIES OF A MOLECULE  
The present disclosure describes methods, systems and techniques for determining a localized dielectric property of a molecule. A molecular model of at least a portion of the molecule is obtained....
US20090147342 TRANSFORMATION-OPTICAL DESIGN OF RECONFIGURABLE OPTICAL DEVICES  
The design method for complex electromagnetic materials is expanded from form-invariant coordinate transformations of Maxwell's equations to finite embedded coordinate transformations. Embedded...
US20130035923 Methods Of Modeling Physical Properties Of Chemical Mixtures And Articles Of Use  
Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at...
US20150199495 PERFORMANCE ANALYSIS AND MONITORING OF RADIAL TURBOMACHINERY  
Disclosed is a process to evaluate radial turbo-machinery equipment performance for comparison between “actual” (measured or calculated) performance and “target” (calculated) performance and,...
US20150025871 Method for Aligning Molecules in Three Dimensions Based Upon Their Correspondence To An Exemplary Template Molecule for Use In Performing 3D QSAR Analyses  
A computerized procedure for aligning molecules for use in CoMFA or other 3D QSAR methodologies does not rely on fragmentation of the molecules instead, aligning molecules based upon comparison to...
US20130226550 SYSTEMS AND METHODS FOR MODELING COMPOUND FORMULATIONS  
Systems and methods for modeling a compound formulation are provided. In one implementation, a method consistent with the disclosure comprises receiving compound parameters including an excipient...
US20140046643 BLOCK DIAGRAM EXPLORER IN A METHOD AND APPARATUS FOR INTEGRATED MODELING, SIMULATION AND ANALYSIS OF CHEMICAL AND BIOLOGICAL SYSTEMS  
A system for modeling, simulating and analyzing chemical and biochemical reactions includes a modeling environment for constructing a model of a chemical or biochemical system comprising a...
US20120130700 METHOD AND SYSTEM OF ESTIMATING THE CROSS-SECTIONAL AREA OF A MOLECULE FOR USE IN THE PREDICTION OF ION MOBILITY  
A method of estimating the cross-sectional area of a molecule for use in the prediction of ion mobility gives gas phase interaction radii determination and cross-sectional algorithm computation to...
US20140066676 Catalytic Reforming  
Methods and systems for improved catalytic reforming are disclosed. A method of catalytic reforming includes feeding a feedstream comprising C6-convertibles to one or more reactors; contacting the...
US20130078727 METHODS AND COMPOSITIONS FOR NMR SPECTROSCOPIC ANALYSIS USING ISOTOPIC LABELING SCHEMES  
Provided herein are methods and compositions for efficient accumulation of structural information (e.g., three dimensional structural information) for amino acid sequences.
US20120271614 PREPARATION AND OPTIMIZATION OF OXYGENATED GASOLINES  
A process for controlling the composition of an xBOB so that the xBOB will yield an oxygenate-containing gasoline which precisely meets desired specifications when mixed with the desired amount of...
US20110269732 DRUG DISCOVERY METHODS  
The present invention relates to drug discovery methods, particularly methods for assaying compounds for activity as Aurora kinase inhibitors. This invention also relates to a pharmacophore...
US20120330632 METHOD FOR PREDICTING OPTIMIZED CRYSTAL STRUCTURES  
Disclosed is a method and system for prediction of an optimized crystal structure using an evolutionary algorithm that includes inputting characterization information of a chemical structure and...
US20150148514 METHOD FOR IDENTIFYING BIOABSORBABLE POLYMERS  
A system and method for producing a bioabsorbable thermoplastic polyurethane tailored to a medical application are provided. The method includes identifying suitable thermoplastic polyurethane...
US20110159598 CRYSTAL STRUCTURE OF THE CCZ-LZ DOMAIN OF NEMO  
The invention relates to a crystal of the CC2-LZ domain of the NEMO protein, in which the three-dimensional structure has been determined by X-ray diffraction at a resolution of about 3.25 A. The...
US20100332200 System and method for flame blow-off determination  
Systems and Methods for determining flame blow-off conditions are disclosed. These methods provide efficient and reliable tools for determining the lean blow-off conditions for a variety of...
US20150210782 Controlling a Polyolefin Reaction  
Methods and systems for controlling a polymerization reaction in a non-sticking regime are disclosed. An exemplary method includes measuring parameters for the polymerization reaction including a...
US20130189280 PROTEIN DOMAINS AND USES THEREFOR  
The present disclosure relates generally to a structure-modeling approach to identify therapeutic and diagnostic targets on proteins. Means are provided to generate agents which bind and...
US20120052408 MEMBRANE PERMEATION ADJUSTMENT IN PEM FUEL CELL  
A system and method for correcting an estimation of nitrogen in an anode side of a fuel cell stack. The system includes a fuel cell stack and a pressure sensor for measuring pressure in an anode...
US20140309974 OPTIMIZATION OF INPUT PARAMETERS OF A COMPLEX SYSTEM BASED ON MULTIPLE CRITERIA  
A method of combinatorial optimization includes: (1) defining an objective function to optimize a combination of N input parameters of a complex system, wherein the objective function includes a...
US20140032198 APPLICATION OF MULTIDIMENSIONAL MATRIX FOR DRUG MOLECULAS DESIGN AND THE METHODOLOGIES FOR DRUG MOLECULAR DESIGN  
The present invention relates to the application of multidimensional matrix for drug design and the methodology for drug design, which for the first time introduces the concept of matrix...
US20060100786 Pan coating simulation for determining tablet coating uniformity  
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...
US20120095736 EXTENSION OF COSMO-SAC SOLVATION MODEL FOR ELECTROLYTES  
An extension of COSMO-SAC to electrolytes (eCOSMO-SAC) combines the COSMO-SAC term for short range molecule-molecule, molecule-ion and ion-ion interactions with the extended symmetric...
US20130052654 Amyloid Precursor Protein E2 Domain and Uses Thereof  
Members of the Amyloid Precursor Protein family (APP molecules) and their neurotoxic cleavage product Aβ are key players in the development of Alzheimer's disease (AD). Proteolytic processing of...
US20100030535 BASIN MODEL FOR PREDICTING CHANGES IN THE CHEMICAL COMPOSITION OF A RESERVOIR OIL AS A RESULT OF BIODEGRADATION  
Computer-implemented method of determining a composition of hydrocarbons present in a sedimentary basin as a result of biodegradation. The displacement rates of the hydrocarbons and the...
US20080082309 CONSTRAINT STABILIZATION  
An improved constraint approach reduces the energy drift rate to acceptable levels. In an embodiment of this approach, massively parallel constrained velocity Verlet NVE (constant particle number,...
US20100057421 AGGREGATE SIMULATION  
The present disclosure provides, among other things, a method for generating a simulated aggregate based on one or more input parameters. A test aggregate is constructed and rotated. Stable...
US20090177455 Method for animating chemical mechanisms  
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...
US20090248321 Conformation analysis device, analysis method, conformational notation device and notation method  
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...
US20100250219 METHODS AND SYSTEMS FOR ACCURATE SIMULATION OF SURFACES AND INTERFACES OF FCC METALS  
The Lennard-Jones parameters for metals, such as fcc metals, have been developed which are suitable for the simulation of the metals, alloys, and interfaces with water, organic, inorganic, and...
US20080234996 ANNOTATING DESCRIPTIONS OF CHEMICAL COMPOUNDS  
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...
US20110166845 METHOD FOR THE QUALITY ASSESSMENT OF NUCLEIC ACID AMPLIFICATION REACTIONS  
The invention relates to a method for the quality assessment of nucleic acid amplification reactions which is based on a mathematical approach for the quality assessment of complete nucleic acid...
US20100161302 Method For Predicting Petroleum Expulsion  
A method for predicting petroleum production is provided. An exemplary embodiment of the method comprises computing a first approximation of an amount of generated petroleum that is retained with...
US20130317801 Reactor With Reactor Head and Integrated Valve  
A reactor with minimal dead volume especially suited to reverse-flow applications comprises: a) a reactor body; b) a first head engaged with said reactor body; c) a first conduit extending from...
US20090287465 Core Hopping  
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...
US20050251375 Method for simulating the dynamics of biological networks in silico  
A stochastic simulation method for simulating the kinetics of chemical networks implemented using reprogrammable Field Programmable Gate Array (FPGA) devices. Such devices, built as an array of...
US20080103748 INTEGRATED MODEL PREDICTIVE CONTROL OF DISTILLATION AND DEHYDRATION SUB-PROCESSES IN A BIOFUEL PRODUCTION PROCESS  
System and method for integrated management of a biofuel distillation process and a biofuel dehydration process of a biofuel production process, comprising a dynamic multivariate model-based...
US20080275685 MISS-ACCUMULATION IN A BINARY SPACE PARTITIONING TREE  
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...
US20110218788 METHOD AND SYSTEM FOR DETERMINING THE SOLVENT ACCESSIBLE SURFACE AREA AND ITS DERIVATIVES OF A MOLECULE  
A computer-readable storage medium encoded with computer-readable program code for causing a computer to perform a molecular dynamics simulation for determining the solvent accessible surface area...

Matches 1 - 50 out of 172 1 2 3 4 >