The present invention is applicable in the field of molecular dynamics, said invention consisting of computing methods for predicting the structure and function of biomolecules, and particularly of proteins, by means of simulating the protein folding process and the interaction process of proteins with other biomolecules in a solvent. More particularly, the invention relates to a method and a system for controlling simulation stability and for choosing the timestep used in the numerical integration of the equations of motion. The invention successfully reduces the molecular dynamics simulation time by means of optimizing the timestep choice through an adaptive control or allowing larger timesteps correcting the trajectories based on a power control.

A device, a method, a program, and a recording medium with the program recorded thereon to calculate a difference in free energy between different molecules at a high speed with a high accuracy. The device, the method, the program, and the recording medium with the program recorded thereon calculate ΔG based on the following numerical formula (1):

[00001]$\begin{array}{cc}\Delta .Math..Math.G=\int \phi .Math..Math.P\left(\phi \right).Math.d.Math..Math.\phi +\mathrm{RT}.Math.\int P\left(\phi \right).Math.\log \left(\frac{P\left(\phi \right)}{P_0\left(\phi \right)}\right).Math.d.Math..Math.\phi +\int \Delta .Math..Math.v\left(\phi \right).Math.P\left(\phi \right).Math.d.Math..Math.\phi .& \left(1\right)\end{array}$

BioMEMS/NEMS appliance biologically monitors an individual, using biosensors to detect cellular components. Data is simulated or analyzed using systems-biology software, which provides diagnostic or therapeutic guidance.

A method of extracting organ metabolic functions using oral glucose tolerance tests (OGTTs) comprises: a step of measuring an amount of change over time in plasma glucose and plasma insulin at a regular time interval after a subject has consumed a certain quantity of a glucose solution; a step of extracting parameters associated with organ metabolism in a human body by applying the amount of change over time of the measured glucose and insulin to a human organ function model; and a step of diagnosing the metabolic function state of the subject using the extracted parameters.

The present invention relates to a method of determining a metabolic adaptation of a living entity of interest to a first set of environmental conditions and to a second set of environmental conditions comprising (a) determining with a first substrate concentration at least two activities of at least one enzyme comprised in a specimen of said living entity maintained under said first set of environmental conditions and at least two activities of said at least one enzyme comprised in a specimen of said living entity maintained under said second set of environmental conditions, wherein said activities are determined at two non-identical points in time t.sub.1 and t.sub.2 after starting the determining reaction; (b) determining with a second substrate concentration at least two activities of at least one enzyme comprised in a specimen of said living entity maintained under said first set of environmental conditions and at least two activities of said at least one enzyme comprised in a specimen of said living entity maintained under said second set of environmental conditions, wherein said activities are determined at two non-identical points in time t.sub.3 and t.sub.4 after starting the determining reaction; wherein said second substrate concentration is at most twofold, preferably is about equal to or lower than, the K.sub.M of said enzyme for said substrate; and (c) determining the metabolic adaptation of said living entity based on comparing at least one non-linear activity determined in step (a) and/or (b) to at least one further activity determined in step (a) and/or (b). The present invention also relates to devices and further methods related thereto; as well as to a redox-fixed HMGB1 derivative polypeptide.

Systems and methods are provided herein for generating a classifier for phenotypic prediction. A computational causal network model representing a biological system includes a plurality of nodes and a plurality of edges connecting pairs of nodes. A first set of data corresponding to activities of a first subset of biological entities obtained under a first set of conditions is received, and a second set of data corresponding to activities of the first subset of biological entities obtained under a second set of conditions is received. A set of activity measures representing a difference between the first and second sets of data for a first subset of nodes is calculated. A set of activity values for a second subset of nodes, which are unmeasured, is generated. A classifier is generated for the phenotypes based on the set of activity measures, the set of activity values, or both.

Systems and methods are provided herein for generating a classifier for phenotypic prediction. A computational causal network model representing a biological system includes a plurality of nodes and a plurality of edges connecting pairs of nodes. A first set of data corresponding to activities of a first subset of biological entities obtained under a first set of conditions is received, and a second set of data corresponding to activities of the first subset of biological entities obtained under a second set of conditions is received. A set of activity measures representing a difference between the first and second sets of data for a first subset of nodes is calculated. A set of activity values for a second subset of nodes, which are unmeasured, is generated. A classifier is generated for the phenotypes based on the set of activity measures, the set of activity values, or both.

The present invention relates to methods for evaluating the probability that a patient's diagnosis may be treated with a particular clinical regimen or therapy.

The present invention relates to methods for evaluating the probability that a patient's diagnosis may be treated with a particular clinical regimen or therapy.

Multiple streams of raw blood coagulation function data may be synthesized into a single display or instrument, showing a synthetic model of a blood clot, which is generated according to algorithms and rendered dynamically in real time by a graphics processor. Dynamic alterations in the states or attributes of specified parts of a displayed blood clot may be used. The dynamic alterations involve, but are not limited to, the shape of parts, changes in the volume of parts, in a three-dimensional representation, or the area of parts, in a two-dimensional representation, number and movement of parts, and changes in the color of parts. The blood clot may be looked at from all angles according to user input. The dynamically altered parts of the visual clot model may include background, drug indicator, fibrin mesh indicator, plasmatic coagulation factor indicator, blood drops and pool of blood indicator, and platelet indicator.