Abstract: Provided is a protein-ligand docking prediction method based on quantum mechanical scoring. The method includes evaluating a protein-ligand docking structure by using a molecular mechanical energy-based scoring function and reevaluating the protein-ligand docking structure by using a rescoring function obtained by combining a quantum mechanical factor with the molecular mechanical energy-based scoring function. In accordance with the method using the quantum mechanical scoring, it is possible to more accurately carry out modeling than conventional force field-based methods.

Abstract: The present invention relates to the characterization of human bone microstructure that is applicable to methods of characterizing and predicting fracture initiation, propagation, and arrest. These methods involve the collagen orientation in proximity of osteocyte lacunae, such as the lacunar-ECM interface and perilacunar region, and the role that collagen orientation plays in micro-biomechanics. In particular, collagen orientation at the lacuna-matrix interface optimizes the magnitude of stresses during the elastic phase. Further, the role of collagen-apatite orientation at the interface between matrix and osteocyte lacuna delays micro-crack initiation, propagation, and arrest.

Abstract: The present invention relates to methods and compositions of modified variants of diphtheria toxin (DT) that reduce binding to vascular endothelium or vascular endothelial cells, and therefore, reduce the incidence of Vascular Leak Syndrome. One aspect of the present invention relates to a polypeptide toxophore from a modified DT, wherein the mutation is the substitution or deletion at least one amino acid residue at the amino acid residues 6-8, 28-30 or 289-291 of native DT. Another aspect of the present invention relates to a fusion protein which comprises a modified DT and a non-DT fragment. Another aspect of the present invention relates to the use of modified DT for the treatment of cancer.

Abstract: This disclosure relates generally to systems and methods for estimating a volume of tissue directly influenced (VTDI) by optogenetic stimulation. The systems and methods can also enable a user to quantitatively predict the spread of stimulation (e.g., action potential) resulting from optical stimulation in a patient's tissue.

Abstract: The disclosure provides methods for designing and producing mutants that stabilize a protein. The folding energy of the protein and various mutants can be determined based on an equation comprising intrinsic pKa, of the amino acids, the pH, charge of the amino acids, distances between the amino acids, an optimized dielectric constant for self-energy (??p) or an optimized dielectric constant for charge-charge interaction (??eff) and compared. A more negative folding energy of the mutant indicates a more stable protein. When a stable mutant is identified, it can be produced with technologies such as cloning and expression.

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.

Abstract: The invention relates to aqueous pharmaceutical formulations comprising human growth hormone, histidine, poloxamer, phenol, and mannitol.

Abstract: The present invention relates to a method for estimation of kinetic characteristics for the formation and dissociation of a complex using lateral flow. The present invention facilitates an easy to use method with high accuracy.

Abstract: Provided is an apparatus and method for comparing a protein structure, which can search a protein similar to an inquiry protein in a 3D protein database in real time by describing a feature of a protein structure by using a three-dimensional (3D) relative directional angle (RDA) and a Fourier descriptor. The apparatus includes: a 3D RDA coder configured to code a 3D RDA of a target protein data or an inquiry protein data inputted from the outside; a Fourier transformer configured to obtain Fourier coefficients by Fourier transforming 3D RDA coding values coded by the 3D RDA coder; a comparator configured to compare the obtained Fourier coefficient of the target protein data with the obtained Fourier coefficient of the inquiry protein data; and a data generator configured to output protein data in order from high similarity to low similarity according to the comparison result of the comparator.

Abstract: The present invention includes a crystal comprising a complex of the pro form of a matrix metalloprotease (proMMP) and a small-molecule allosteric processing inhibitor that inhibits that activation of the proMMP, methods for identifying small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP, and methods of treatment using small-molecule allosteric processing inhibitors that inhibit the activation of a proMMP. The present invention relates to the crystal structure of a complex of proMMP9 bound to a small-molecule allosteric processing inhibitor that inhibits activation of proMMP9. The invention further relates to the use of the methods and the crystal and related structural information for designing, selecting and/or optimizing small-molecule allosteric processing inhibitors that inhibit activation of proMMP9 and proMMP9 homologues.

Abstract: We describe methods for identifying aggregation-prone regions in structured—that is folded—proteins. Embodiments of the method use a local propensity for aggregation (Ai) at an amino acid position, this being determined by a combination of a hydrophobicity value, an ?-helix propensity value, a ?-sheet propensity value, a charge value and a pattern value for the amino acid position. This is combined with local structural stability values for the amino acid positions to identify one or more regions in the amino acid sequence which, in the folded protein, are predicted to promote aggregation.

Abstract: A method, computer implemented method and associated apparatus for the management of diabetes comprises utilizing zone model predictive control (Zone-MPC) to control delivery of an insulin or insulin analog within a zone of desired values.

Abstract: The invention relates to the field of compounds, especially peptides or polypeptides, that have thrombopoietic activity. The peptides and polypeptides of the invention may be used to increase platelets or platelet precursors (e.g., megakaryocytes) in a mammal.

Abstract: The invention relates to a method that includes the following steps: carrying out a treatment of a sample, the treatment being carried out for differentiating diseased cells from healthy cells in the sample (4); carrying out at least one first image acquisition of the sample (4) provided on an analysis plate (8) so as to obtain a plurality of images, each representing an area (18) of the analysis plate, said images being arranged side by side so as to form an image of the entirety of the sample in order to create a virtual analysis plate (2), locating a reference plane of the analysis plate including a slide and a lamella provided above the slide for image acquisition, said reference plane being defined by the surface of the slide or the lamella; and carrying out at least one second image acquisition, said second acquisition being carried out at a different thickness of the sample relative to the first acquisition so as to obtain a plurality of images corresponding to a section of the sample with a differe

Abstract: In one aspect, the present invention provides methods of determining whether an agent is more like a partial agonist of a target molecule than a full agonist of the same target molecule. In another aspect, the present invention provides methods to select a candidate compound that may reduce blood plasma glucose concentration in a mammal. Populations of genes are provided that are useful in the practice of the present invention.

Abstract: An apparatus for identifying outliers among chemical reaction assays, the apparatus comprising a transition point finder, configured to find at least one transition point in a cumulative function, the cumulative function giving a quantitative indication based on a count of points in a calculated space as a function of distance from a function dividing the calculated space into at least two groups, each one of the points representing results of a respective assay of a chemical reaction. The apparatus further comprises an outlier identifier, in communication with the transition point finder, configured to use a distance of the found transition point from the function dividing the calculated space, as a threshold, for identifying an outlier among the chemical reaction assays.

Abstract: The present invention discloses methods used to estimate the in vivo half-life of a binding protein of interest. The disclosed methods involve (a) determining for a binding protein of interest and for each of at least two different reference binding proteins an in vitro half-life using an in vitro protease reaction assay, wherein said reference binding proteins have known different in vivo half-lives, (b) determining the correlation between the known in vivo half-lives and the in vitro proteolytic half-lives of each of the reference binding proteins, and (c) estimating from said correlation between the known in vivo half-lives and the in vitro proteolytic half-lives of the reference binding proteins the in vivo half-life of the binding protein of interest that correlates with the in vitro proteolytic half-life of the binding protein of interest.

Abstract: A method of determining an Antibiotic Utilization Criteria (AUC) marker includes assigning an AUC=1 to a patient if certain criteria are met: (1) antimicrobials were first dispensed to the patient after an initial number of days has passed since the patient's admission to a hospital, and either (2a) the antimicrobials were dispensed to the patient for a determined number of consecutive days after the day of first dispense, or (2b) the antimicrobials were dispensed to the patient on consecutive days after the day of first dispense up to and including the day on which the patient either was discharged or died. If criteria (1) is not satisfied or both of alternate criteria (2a) and (2b) are not satisfied, an AUC=0 is assigned to the patient.

Abstract: Subject matter disclosed herein relates to various embodiments of a chemical reaction-type metaheuristic. According to an embodiment, solutions to an objective function can be determined by iteratively searching for a minimum energy state of one or more interactions of molecules in a chemical reaction. The molecules in the chemical reaction can be assigned to represent the possible outcomes of the objective function. In a specific embodiment, the interactions of the molecules can modeled as on-wall ineffective collisions, decompositions, inter-molecular ineffective collisions, and synthesis. The type of interaction can affect where the next molecular structure is searched.

Abstract: The present invention provides enzyme catalysts for Diels-Alder reactions, including intermolecular Diels-Alder reactions, as well as protein scaffolds for making such enzyme catalysts. In other aspects, the invention provides methods of making the enzyme catalysts, including by de novo computational design. The present invention thereby provides enzyme catalysts capable of catalyzing a desired Diels-Alder reaction, including with a specified or desired stereo-selectivity.