Abstract: Aspects of the disclosure are directed to utilizing a computing platform definition to operate an orchestration pipeline for a computing platform conforming to that computing platform definition. The computing platform definition may indicate the devices and the executables to be deployed to the computing platform. The orchestration pipeline may include multiple stages such as a build stage that builds the executables, a deploy stage that deploys the executables, a test stage that initiates execution of test cases, an scan stage that applies code standards to the source code of the executables, and an enforce stage that determines an extent to which the computing platform deviates from the computing platform definition. Performing a stage of the orchestration pipeline may include detecting a trigger for the stage, retrieving entries associated with the stage from the computing platform definition, and controlling execution of the stage based on the entries retrieved.

Abstract: An electronic design automation tool includes an application program interface API. The API includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, and a procedure to determine whether the device scale parameters extracted from the results lie within a specified range of the stored information for the material. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space.

Abstract: In one embodiment, the disclosure relates to a method for conducting a spectral library search to identify an unknown compound by acquiring one or more spectra of the compound; representing each spectrum as a target vector; providing an n-dimensional space having a plurality of partitioned spaces, at least one of the partitioned spaces containing at least one known vector representing a known material; mapping each target vector in one of the plurality of the partitioned spaces to form a mapped partitioned space; identifying one or more known vectors within the mapped partitioned space which approximate the target vector; and identifying the unknown compound by comparing the target vector to the known vectors within the mapped partitioned space which closely approximate the target vector.

Abstract: Disclosed herein is a method of estimating the pose of a ligand in a receptor comprising identifying all possible atom pairs of protein-ligand complexes in a given configuration space for a system that comprises proteins; creating a first database and a second database; where the first database comprises associated pairwise distant dependent energies and where the second database comprises all probabilities that include how the atom pairs can combine; combining the first database with the second database via statistical mechanics to accurately estimate binding free energies as well as a pose of a ligand in a receptor; and selecting a protein-ligand complex for further study.

Abstract: Disclosed is method of determining one or more unit cells of a poly-crystalline sample and indexing a set DV of 3D diffraction vectors. The method comprising obtaining a plurality of candidate first lattice plane normal vectors and a plurality of candidate second lattice plane normal vectors for a particular unknown grain; using said plurality of candidate first lattice plane normal vectors and said plurality of candidate second lattice plane normal vectors to select a plurality of subsets SSDV_n of the set DV of 3D diffraction vectors and processing said plurality of subsets SSDV_n of 3D diffraction vectors to determine a primary candidate unit cell PCUC defined by three lattice vectors; wherein the primary candidate unit cell PCUC is validated by evaluating the fit of the PCUC with the full set DV of 3D diffraction vectors.

Abstract: A system is described that includes a known fuels database of data from gas chromatography-mass spectrometry analyses of a library of fuels with known fuel properties for a multiple known fuel samples. Gas chromatography-mass spectrometry equipment can acquire gas chromatography-mass spectrometry data for an unknown fuel sample. A metaspectrum module can accept and transform the gas chromatography-mass spectrometry data collected by the gas chromatography-mass spectrometry equipment for the unknown fuel sample into a single metaspectrum for the unknown fuel sample, wherein the metaspectrum is a quantitative representation of every compound detected in the unknown fuel sample. A correlation module can correlate the metaspectrum for the unknown fuel sample to a plurality of fuel properties of known fuel samples using a regression model to predict fuel properties for the unknown fuel sample. A reporting module can report the fuel properties for the unknown fuel sample to a user.

Abstract: A method of analyzing molecules, comprising: generating ions from a sample of molecules; cooling the generated ions below ambient temperature; fragmenting at least some of the cooled ions by irradiating the ions with light at a plurality of different wavelengths (?) within one or more predetermined spectral intervals; recording a fragment mass spectrum of the fragmented ions comprising a detected signal (I) versus m/z over a predetermined range of m/z values for each of the plurality of different wavelengths (?), thereby recording a two dimensional dependency of the detected signal (I) on m/z and irradiation wavelength (?); and determining from the recorded two dimensional dependency an identity of at least one of the generated ions and/or relative abundances of different generated ions and thereby determining an identity of at least of one of the molecules and/or relative abundances of different molecules in the sample.

Abstract: The present disclosure presents methods, systems, and devices for identifying new molecules directly from biological sequence information, with at least one of a desired bioactivity profile, functional attribute, biochemical reactivity, biological impact, pharmacological characteristic or therapeutic effect. The present disclosure further includes analyzing, at the processor, data features of biological sequence information and other data sources, including a feature-definition set by processing, using one or more bioinformatic techniques, computational algorithms, or methods of statistical machine learning, data sources relating to biological or chemical molecules, including biomolecules, including but not limited to peptides, having desired physical or chemical characteristics, bioactivities, functional attributes, biological impacts, pharmacologic properties or therapeutic effects.

Abstract: A method for storing temporary data in a memory of a RFID tag associated with a consumable of a laboratory instrument for processing a reagent or biological sample is disclosed. The method comprises providing the RFID tag associated with the consumable. The RFID tag comprises a memory. The memory comprises a user memory configured to store user data and a system memory configured to store system data. The laboratory instrument writes the temporary data into the system memory. The temporary data are associated with a process to be carried out by the laboratory instrument. Further, a system comprising a laboratory instrument for processing a reagent or biological sample, a consumable and a RFID tag associated with the consumable is disclosed. The laboratory instrument is configured to carry out the method.

Abstract: Various embodiments of systems and methods for a search-independent ranking and arranging data are described herein. Initially a rank value computation data is received. The rank value computation data is then forwarded to a database engine for computing rank values corresponding to an object type. The computation of rank values is independent of receiving the search query. Finally the data values corresponding to the object type are arranged based on the computed rank values.

Abstract: Disclosed is method of determining one or more unit cells of a polycrystalline sample and indexing a set DV of 3D diffraction vectors. The method comprising obtaining a plurality of candidate first lattice plane normal vectors and a plurality of candidate second lattice plane normal vectors for a particular unknown grain; using said plurality of candidate first lattice plane normal vectors and said plurality of candidate second lattice plane normal vectors to select a plurality of subsets SSDV_n of the set DV of 3D diffraction vectors and processing said plurality of subsets SSDV_n of 3D diffraction vectors to determine a primary candidate unit cell PCUC defined by three lattice vectors; wherein the primary candidate unit cell PCUC is validated by evaluating the fit of the PCUC with the full set DV of 3D diffraction vectors.

Abstract: The present invention provides a set of in vitro and in silico methodologies for predicting in vivo pharmacokinetics and pharmacodynamics of multiple components; the methodologies comprise mathematical models for solving multiple unknowns which are linearly independent and/or interacting with each other. The present invention can be applied to develop phytomedicines which contain multiple active ingredients without prior identification, isolation and purification of these components.

Abstract: Electronic design automation modules simulate the behavior of structures and materials at atomic scale with parameters or a configuration that varies across iterative transformations.

Abstract: A test apparatus (12) and a method of testing a sample (30) are disclosed. The method comprises receiving a test sample (30) within a test chamber (14), the test chamber (14) containing two or more iron saturation elements (2) separated by a spacer (16); and filling the test chamber (14) with a test solution, the iron saturation elements (2) being arranged to saturate the test solution with iron. Each iron saturation element (2) is shaped such that it has a predetermined surface area such that the ratio of the volume of the test solution to the surface area of the iron saturation elements (2) and the test sample (30) exposed to the test solution can be calculated.

Abstract: Physical changes resulting from an association between a template molecule and a target molecule are detected by monitoring changes in the template molecule. Exemplary changes include a change in a physical dimension or stiffness of the template molecule, a change in electrical conductivity of the template molecule and a change in the energy required to dissociate the target molecule and the template molecule. The magnitude of the change is indicative of the specific identity of the target molecule.

Abstract: A chemical sensing system includes a substrate material, a detector capable of indicating a presence of a target compound, gas, or vapor, and a heater for rapidly releasing compounds, gases and vapors from the substrate material. The substrate material acts to concentrate the compounds, gases, and vapors from a sample area for improved detection by the detector.

Abstract: A computer-implemented method and system for enhancing interaction between a customer using a client computer and a customer service representative of a company using a workstation. A Web session is commenced on a Web site for the client computer of the customer, wherein the Web session includes displaying a first Web page to the customer. A telephonic interaction is commenced between the customer and the customer service representative and a split screen is displayed on the workstation. The split screen including the first Web page and a second Web page, wherein the second Web page is only viewable by the customer service representative. An application is caused to be moved from the second Web page to the first Web page for review and interaction by the customer via the client computer.

Abstract: A method for analyzing ionic structure, including: applying a radio frequency electric field on an ion mass analyzer to cause sample ions to be excited to a motion amplitude, the motion amplitude at this moment being recorded as a primary motion amplitude; continuously feeding carrier gas into the ion mass analyzer and keeping a certain degree of vacuum in the ion mass analyzer, the sample ions being collided with the carrier gas and the motion amplitude being decreased gradually, and collecting a time domain signal of an image current generated by the sample ions during the process; and analyzing the time domain signal through a time-frequency analysis method and obtaining time-varying characteristic curves indicating corresponding relations between the motion frequencies of the ions having corresponding sizes and the collision cross sectional areas of the ions and the carrier gas, thus distinguishing among ions having different sizes.

Abstract: Systems and methods for evaluating thermodynamics of atomic changes in a polymer include using a first portion of a refined derived set of three-dimensional coordinates for a derivation of the polymer, which incorporates the atomic change under study, to compute a first effective atomistic Hessian. A second effective atomistic Hessian is computed using a second portion of a refined native set of three-dimensional coordinates for the native polymer. Atoms in the first and second portions are identical. A thermodynamic property of the first portion is determined using the refined derived set of three-dimensional coordinates and the first effective atomistic Hessian. A thermodynamic property of the second portion of the native polymer is determined using the refined native set of three-dimensional coordinates and the second effective atomistic Hessian. The effect of the atomic changes is quantified by taking the difference between the calculated thermodynamic properties of the first and second portions.

Abstract: Methods for generating molecular formula distributions beyond a predetermined threshold for a petroleum stream are disclosed. An initial molecular formula distribution within a predetermined threshold is obtained for a petroleum stream. A correlation between two or more molecular properties of the initial molecular formula distribution is identified, and the initial molecular formula distribution is extrapolated beyond the predetermined threshold along the correlation. The extrapolated molecular formula is renormalized based on renormalization data obtained from the sample. The renormalized molecular formula distribution can then be blended with the initial molecular formula distribution, reconciled to secondary analytical measurements, and/or used to create a model of composition and/or a molecular composition-based model of a resid upgrading process. Systems for implementing the methods are also disclosed.

Abstract: Disclosed herein is an intelligent agent to analyze a media object. The agent comprises a trained model comprising a number of state layers for storing a history of actions taken by the agent in each of a number of previous iterations performed by the agent in analyzing a media object. The stored state may be used by the agent in a current iteration to determine whether or not to make, or abstain from making, a prediction from output generated by the model, identify another portion of the media object to analyze, end analysis. Output from the agent's model may comprise a semantic vector that can be mapped to a semantic vector space to identify a number of labels for a media object.

Abstract: A mass spectrometer for efficiently ionizing a sample with less carry-over. The ratio of the amount of sample gas to that of a whole headspace gas is increased by decreasing the pressure inside of a sample vessel in which the sample is sealed thereby efficiently ionizing the sample.

Abstract: A method of searching for potentially unknown metabolites of pharmaceutical compounds is disclosed. The accurate mass of a pharmaceutical compound will generally be known and can be rendered in the form of an integer nominal mass or mass to charge ratio component and a decimal mass or mass to charge ratio component. Possible metabolites are searched for on the basis of having a decimal mass or mass to charge ratio component which is substantially very similar to the decimal mass or mass to charge ratio of the parent pharmaceutical compound.

Abstract: The object of the present invention is to provide a method for identifying a nucleotide sequence necessary for expressing affinity for a target substance with respect to a nucleotide sequence of a nucleic acid molecule such as an aptamer having such affinity for the target substance, based on similarity between nucleotide sequences and an evaluated value of the affinity of the nucleotide sequence, and a method for predicting a secondary structure of the nucleic acid molecule including the identified nucleotide sequence. The method of present invention includes the steps of extracting a single-stranded region by excluding based capable of forming a stem structure from the nucleotide sequence of the nucleic acid molecule; and searching a motif sequence from the single-stranded region, based on an evaluated value of the affinity.

Abstract: A mass spectrometric analysis method comprises: (1) processing a mass spectrum to reduce the signals to monoisotopic values; (2) creating a list of differences between the monoisotopic values; (3) creating one or more lists of theoretical mass-to-charge differences among known adducts, charge states and polymerization states whose formation may be expected from various analyte molecules; (4) comparing the theoretical differences (line or edge in the network) to the list of differences from the mass spectrum and, where applicable, make and tabulate tentative species assignments; (5) assigning the mass spectral peaks to respective ion species in accordance with the redundancy of each assignment based on multiple independent calculated mass-to-charge differences pertaining to each peak; (6) choosing an ion species for further fragmentation or reaction in the mass spectrometer, based on the assigning; and (7) performing the fragmentation or reaction on the chosen ion species in the mass spectrometer.

Abstract: A process for a pre-concentration unit including: a sorbent material coated passage-way having an entrance for receiving a hydrocarbon-containing groundwater sample and for pre-concentrating the hydrocarbons in a hydrocarbon-containing groundwater sample by successive sorption/desorption cycles, and having an exit for discharging the pre-concentrated hydrocarbons; a heating unit for heating the sorbent material coated passage-way; and; an array of shear horizontal-surface acoustic wave sensors with coatings adapted for detecting and quantifying the pre-concentrated hydrocarbons, disposed at the exit of the sorbent material coated passage-way; and a housing for enclosing the pre-concentration unit and the array of shear horizontal-surface acoustic wave sensors, adapted for continuous use at a body of hydrocarbon-containing groundwater, and coupled to mathematical methods for generating concentrations of specific analytes from both transient and steady-state signals.

Abstract: The disclosure provides methods, device, and systems for analyzing biological array data. In particular, the disclosure provides methods and computer implemented techniques for reducing interference in microarray data, and exploiting it to obtain more accurate readouts.

Abstract: A mass spectrometric analysis method comprises: (1) processing a mass spectrum to reduce the signals to monoisotopic values; (2) creating a list of differences between the monoisotopic values; (3) creating one or more lists of theoretical mass-to-charge differences among known adducts, charge states and polymerization states whose formation may be expected from various analyte molecules; (4) comparing the theoretical differences (line or edge in the network) to the list of differences from the mass spectrum and, where applicable, make and tabulate tentative species assignments; and (5) assigning the mass spectral peaks to respective ion species in accordance with the redundancy of each assignment based on multiple independent calculated mass-to-charge differences pertaining to each peak.

Abstract: The present invention relates to a method for generating a second-generation library. In a first step, a library of encoded molecules associated with an identifier nucleic acid comprising codons identifying chemical entities that have participated in the formation of the encoded molecule is provided. In a second step, the library is partitioned and encoded molecules having a certain property are selected. Codons of identifiers of selected encoded molecules are subsequently identified, and a second-generation library is prepared using at least some of the chemical entities coded for by the identified codons. The new focussed library may be used for another partition step to select encoded molecules with a certain property.

Abstract: A method is disclosed for generating a mass spectrum, e.g. for Fourier transform mass spectrometry, having improved resolving power. The method includes steps of acquiring a plurality of mass spectra from a mass spectrometer using image current detection determining the centroids of at least some of the peaks which have a sufficient signal-to-noise (S/N) ratio so that the variation of the centroid of each such peak from the plurality of mass spectra is significantly lower than the full-width at half-maximum, dM, of the peak in the m/z domain; and generating a histogram of the centroids determined from the plurality of acquired mass spectra thereby forming a composite mass spectrum. The resultant composite mass spectrum comprises peaks having full-width at half-maximum, dMC, significantly narrower than the peak width, dM, of the corresponding peaks in the plurality of acquired mass spectra.

Abstract: A system for identifying or distinguishing materials, comprising at least one local apparatus and a central station. Each local apparatus comprises at least one measuring device for recording at least one actual signature for materials each and at least one local computer communicatively connected to the at least one measuring device, the at least one local computer having a local database for storing and/or processing the actual signature. The at least one central station comprises a server having a central database for storing and/or processing the actual signatures of the local apparatus. Furthermore, the system comprises a network, which communicatively connects the local computers of the local units via the server of the center. The invention further relates to a corresponding method for operating a system, to an analysis method for identifying or distinguishing the materials, and to a measuring device for recording material properties of the materials.

Abstract: Present invention discloses the three-dimensional crystal structure of the N-terminus polypeptide of influenza virus polymerase subunit (PA_N of SEQ ID NO:7). PA_N of SEQ ID NO: 1 is residues 1—50 to 150-300 of influenza virus polymerase subunit PA. In the three-dimensional structure, at least 40% of atoms show the same atomic coordinates, compared to that listed in Table 1. Namely, in the three-dimensional structure of influenza virus polymerase subunit PA_N of SEQ ID NO: 7, 40% of atomic coordinates on carbon skeleton of residues of influenza virus polymerase subunit PA_N of SEQ ID NO: 7, show less than or equal to 1.7 ? of average variance, compared to the atomic coordinates listed in Table 1. Present invention also discloses the expression, purification, crystallization methods, and three-dimensional crystal structure of 256 residues in the N-terminus of influenza virus polymerase subunit PA, and applications of the crystal structure of SEQ ID NO: 7 on drug screening and designing.

Abstract: A system (100) for classifying a biological test sample, including a database (112) populated with reference expression data. The reference expression data includes expression levels of a plurality of molecules (polynucleotides or polypeptides), including a set of marker molecules, in a plurality of reference samples. Each reference sample has a pre-assigned value for each of one or more clinically significant variables. The system includes at least one processor (110) and at least one storage medium containing program instructions for execution by said processor (110). The program instructions cause the processor to accept (122) input expression data including a test vector of expression levels of the marker molecules in the biological test sample; and pass the input expression data to one or more analysis programs (130a, 130b, 35).

Abstract: The present invention relates to algorithms for use in defining genomic subgroups of tumors and cancer cell lines. The present invention also relates to methods for assembling panels of tumors and cancer cell lines according to genomic subgroups for use in testing the efficacy of one or more pharmaceutical compounds in the treatment of subjects suffering from at least one cancer.

Abstract: Described herein are systems and methods for determining the location, composition and concentration of a hydrocarbon containing plume in environmental seawater. These systems and methods disclosed use multiple complex admittance measurements from seawater in order to identify the contents, concentration, and location of the hydrocarbon containing plume. In preferred variations system includes a sensor array that substantially simultaneously records plume location, depth, and composition.

Abstract: The mass analyzing apparatus of the present invention can achieve the speed-up and simplification of the formation of a calibration curve for quantifying an analysis object in a mass analyzing apparatus.

Abstract: A mass spectrometer is disclosed wherein an ion signal is split into a first and second signal. The first and second signals are multiplied by different gains and are digitized. Arrival time and intensity pairs are calculated for both digitized signals and the resulting time and intensity pairs are combined to form a high dynamic range spectrum. The spectrum is then combined with other corresponding spectra to form a summed spectrum.

Abstract: A method for matching precursor ions to product ions generated in a chromatography—mass spectrometry experiment comprises: choosing a time window defining a region of interest for precursor ion data and product ion data generated by the experiment; constructing a plurality of extracted ion chromatograms (XICs) for the precursor ion data and the product ion data within the region of interest; automatically detecting and characterizing chromatogram peaks within each XIC and automatically generating synthetic analytical fit peaks thereof; discarding a subset of the synthetic analytical peaks which do not satisfy noise reduction rules; performing a respective cross-correlation score calculation between each pair of synthetic analytical fit peaks; and recognizing matches between precursor ions and product ions based on the cross correlation scores.

Abstract: Gasoline blends and methods for producing gasoline blends containing high concentrations of a butanol isomer and having good cold start and warm-up driveability characteristics are disclosed.

Abstract: A method of identifying inhibitors of epithelial-mesenchymal transition (EMT). The method may comprise comparing different sets of image data obtained from one or more cell colonies before (T1) and after (T2) exposure to a possible inhibitor of epithelial-mesenchymal transition. The method may further comprise measuring the cell number and a spreading coefficient value in the one or more cell colonies for determining cell count ratio (CCR) and normalized cell dispersion ratio (CDR) for the one or more colonies. The possible inhibitor may then be identified to be an inhibitor of EMT if the determined CCR and CDR indicates that the possible inhibitor i) does not or marginally inhibit growth and inhibits EMT, or ii) inhibits growth and inhibits cell dispersion and optionally inhibits also EMT, or iii) is cytotoxic and inhibits cell dispersion and optionally inhibits also EMT.

Abstract: A method and system to identify an unknown metal alloy based on its chemical composition is provided in the present application. The chemical elements contained in the alloy are separated into key elements and trap elements. Then a similarity factor between a relative amount of each key element and a threshold value of said key elements is determined and a correlation factor is formed based on the similarity factors.

Abstract: This invention provides crystalline recombinant interferon (rSIFN-co (SEQ ID NO: 1)) having (i) the same amino acid sequence as that of human consensus interferon, and (ii) altered three-dimensional structure as compared to IFN-?2b. The interferon of the present invention exhibits enhanced biological activities. The present invention also provides a structural model of said interferon useful for drug screening and/or drug design, and mimetics of said interferon.

Abstract: A sample analyzer is offered which creates a ternary scatter diagram representing a concentration ratio distribution of three elements out of several elements to be analyzed. This three-dimensional graph is created by adding an axis to the ternary scatter diagram and representing concentration information about the two additional elements on the added axis. The sample analyzer performs elemental analysis of a sample by scanning a primary beam over the sample and detecting a signal emanating from the sample. The added axis intersects the plane of the ternary scatter diagram.

Abstract: A molecular weight is determined from an actually measured mass spectrum of a target substance, and a database search is performed to extract candidates of a chemical structural formula corresponding to the molecular weight (S2, S3). By using an algorithm for predicting a dissociation pattern, product ions to be produced by a dissociating operation are predicted for each candidate of the chemical structural formula (S4). The predicted pattern of the product ions is compared with an actually measured MS2 spectrum, and a degree of similarity representing the degree of matching of the pattern is calculated (S5). When there are a plurality of candidates of the chemical structural formula, the candidates are displayed in order of their degrees of similarity (S6).

Abstract: A method of selecting an injectate for recovering liquid hydrocarbons from a reservoir includes designing a plurality of injectates, calculating a net present value of each injectate, and selecting a candidate injectate based on the net present value. For example, the candidate injectate may be selected to maximize the net present value of a waterflooding operation.

Abstract: A method for identifying and quantitatively analyzing an unknown organic compound in a gaseous medium. More specifically, the method provides a gas sensor array (120a, 120b, 120c, 120d) coupled to a diluting channeling gas inlet (105) with a honeycomb configuration. Each sensor (120a, 120b, 120c, 120d) in the array receives the test gas after successive dilutions. Detected gas are identified by correlating the responses of each sensor with its associated dilution.

Abstract: Described are compositions and methods relating to variant alpha-amylases having altered biochemical properties and advantageous performance characteristics as compared to a reference alpha-amylase. The variants are suitable for use in various industrial applications such as starch conversion, ethanol production, laundry, dishwashing, pulp and paper production, textile desizing, and/or sweetener production.

Abstract: A methodology provides improved rock classification. The rock classification may be based on characteristics such as texture and composition. Initially, data is obtained on rock in a given subterranean region. The data is processed to derive a material behavior and/or material properties in the subterranean region based on texture and/or composition of the rock.

Abstract: One embodiment provides a method of determining an unknown degree of crystallinity, the method comprising: constructing a master curve plot comprising a plurality of reference curves, each reference curve representing a relationship between electrical resistivity and temperature for one of a plurality of reference alloy samples having a chemical composition and various pre-determined degrees of crystallinity; for an alloy specimen having the chemical composition and the unknown degree of crystallinity, obtaining a curve representing the electrical resistivity and temperature thereof; and determining the unknown degree of crystallinity by comparing the curve to the master curve plot.

Abstract: A prediction method for predicting the effect of an amino acid modification on the rate of aggregation (solubility) of a reference polypeptide comprising: calculating the difference in hydrophobicity (?Hydr) between the reference polypeptide and a modified polypeptide, calculating the difference in ?-sheet propensity (??Gcoil-?+??G?-coil) between the reference polypeptide and modified polypeptide, calculating the difference in charge (? Charge) between the reference polypeptide and modified polypeptide, and calculating: [x* ?Hydr]+[y*(??Gcoil-?+??G?-coil)]?[z*? Charge], wherein x, y and z are scaling factors.