• We present a novel analytical method to calculate conformational entropy of ideal cross-linking polymers from the configuration integral by employing a Mayer series expansion. (researchgate.net)
  • One of those entropies is dihedral conformational entropy by histogramming. (lu.se)
  • Arguably, one of the greatest challenges lies in evaluating the conformational entropy of the target protein, which involves a very large number of degrees of freedom. (lu.se)
  • This is perhaps one reason why protein conformational entropy has not received widespread attention in the field of ligand/drug design, while the often dominant role of solvent entropy is generally taken into account, together with the change in ligand entropy. (lu.se)
  • For these reasons, we are interested in the role of the conformational entropy of the target protein in ligand-binding processes. (lu.se)
  • NMR relaxation experiments provide a unique probe of conformational entropy by characterizing bond-vector fluctuations at atomic resolution. (lu.se)
  • By comparing NMR-derived order parameters between the free and ligand-bound protein, we estimate the contributions from conformational entropy to the free energy of ligand binding. (lu.se)
  • We combine NMR relaxation experiments with molecular dynamics (MD) simulations to derive a highly detailed picture of how the conformational entropy changes when the protein binds different ligands. (lu.se)
  • In collaboration with experts in computational chemistry, we aim to derive robust protocols for evaluating changes in conformational entropy that have been validated against NMR data. (lu.se)
  • This description has been identified as a universal definition of the concept of entropy. (wikipedia.org)
  • Entropy is central to the second law of thermodynamics, which states that the entropy of an isolated system left to spontaneous evolution cannot decrease with time. (wikipedia.org)
  • The second Law of thermodynamics is that entropy increases. (warwick.ac.uk)
  • The Boltzmann definition derived from probability theory is given on the left, whereas the expression on the right is of the second law of thermodynamics, which states that the total entropy of an system will not decrease other than by increasing the entropy of some other system. (warwick.ac.uk)
  • 2. How does entropy relate to the second law of thermodynamics? (physicsforums.com)
  • The second law of thermodynamics states that the total entropy of a closed system will always increase over time. (physicsforums.com)
  • I have been reading about entropy and the second law of thermodynamics, particularly how gas in a chamber will always reach equilibrium in the same distribution. (sciforums.com)
  • The physical meaning of phenomenological, thermodynamic entropy is reasoned and elaborated by generalizing Clausius definition with inclusion of generated heat, since it is irrelevant if entropy is changed due to reversible heat transfer or irreversible heat generation. (google.com)
  • The differential Shannon entropy of information theory can change under a change of variables (coordinates), but the thermodynamic entropy of a physical system must be invariant under such a change. (researchgate.net)
  • We show that a canonical change of variables can, indeed, alter the spatial component of the thermodynamic entropy just as it alters the differential Shannon entropy. (researchgate.net)
  • However, there is also a momentum part of the entropy, which turns out to undergo an equal and opposite change when the coordinates are transformed, so that the total thermodynamic entropy remains invariant. (researchgate.net)
  • I think entropy is the measure of inverse the intermolecular energy (hydrogen bonds,etc) , pressure is the measure of extramolecular energy (that is generated by breaking the intermolecular constraints) and chemical energy is the enthalpy of compounds (intramolecular energy). (physicsforums.com)
  • In the ideal scenario, we would be able to attribute the contributions from individual molecular groups to the enthalpy and entropy of binding. (lu.se)
  • In addition to NMR relaxation methods, we use isothermal titration calorimetry to obtain the thermodynamic fingerprint of ligand binding, including the total (standard) free energy, enthalpy, and entropy of the process. (lu.se)
  • and then its cross-entropy is measured on a test set to assess how accurate the model is in predicting the test data. (wikipedia.org)
  • Secondly, the cross-entropy loss function is improved to a weighted cross entropy loss function, and at last it is applied to intrusion detection to improve the accuracy of intrusion detection. (scirp.org)
  • The experimental results show that the model using the weighted cross-entropy loss function combined with the Gelu activation function under the deep neural network architecture improves the evaluation parameters by about 2% compared with the ordinary cross-entropy loss function model. (scirp.org)
  • Experiments prove that the weighted cross-entropy loss function can enhance the model's ability to discriminate samples. (scirp.org)
  • Zhou, Z. , Huang, H. and Fang, B. (2021) Application of Weighted Cross-Entropy Loss Function in Intrusion Detection. (scirp.org)
  • Brighter pixels in the filtered image correspond to neighborhoods in the original image with higher entropy. (mathworks.com)
  • Liquid water has higher entropy than ice, because there are more ways to arrange the molecules in the liquid state than in the solid, since in the solid they have take up fixed orientations whereas in the liquid they can be oriented however they like. (sciforums.com)
  • We look at how basic theoretical ideas from data compression, such as the notions of entropy, mutual information, and complexity have been used for analyzing biological sequences in order to discover hidden patterns, infer phylogenetic relationships between organisms and study viral populations. (researchgate.net)
  • The method of multiscale entropy (MSE) analysis is useful for investigating complexity in physiologic signals and other series that have correlations at multiple (time) scales. (physionet.org)
  • Tidor, B. Efficient Calculation of Molecular Configurational Entropies Using an Information Theoretic Approximation. (lu.se)
  • The configurational part of the entropy is obtained as that of the joint probability density of an arbitrary form represented by a two-dimensional Fourier series, the coefficients of which are statistically estimated using a sample of the torsional angles of the molecule obtained by a stochastic simulation. (cdc.gov)
  • The torsional-angle dependence of the reduced moments of inertia can be also averaged out, and the absolute internal-rotation entropy of the molecule is obtained in a good approximation as the sum of the configurational entropy and a kinetic contribution fully determined by the averaged reduced moments of inertia. (cdc.gov)
  • To estimate correlation, entropies can also be calculated by employing the maximum information spanning tree algorithm [1] (MIST), with the pdb2entropy program, developed by Fogolari et al. (lu.se)
  • We tried to estimate this entropy with methods based on fluctuations of interaction energies. (lu.se)
  • Upon John von Neumann's suggestion, Shannon named this entity of missing information in analogous manner to its use in statistical mechanics as entropy, and gave birth to the field of information theory. (wikipedia.org)
  • This difference is puzzling, because the Shannon and Gibbs entropies have the same functional form. (researchgate.net)
  • find that the Shannon entropy is not a decreasing function of developmental systems biology, biomathematics pseudo-time but instead it increases towards the time point of commitment before decreasing again. (lu.se)
  • Single cells in these populations exhibit different com- stem cell differentiation, Shannon information binations of regulator activity that suggest the presence of multiple theory, entropy configurations of a potential differentiation network as a result of multiple entry points into the committed state. (lu.se)
  • Shannon entropy, where the latter measures the amount of randomness in a probability distribution [2] . (lu.se)
  • Entropy generation is commonly applied to describe the evolution of irreversible processes, such as heat transfer and turbulence. (mdpi.com)
  • The world economy is built on this irreversible loss of useable energy and the latest global forecasts indicate that a number of developing countries are really cranking up to get in on the profits to be made in the entropy game. (huffpost.com)
  • http://dx.doi.org/10.1098/rsfs.2018.0040 an analogy to the concept of entropy in statistical mechanics. (lu.se)
  • Entropy in statistical mechanics is a measure of disorder in oy the macrostate of a system. (lu.se)
  • Entropy is a scientific concept that is most commonly associated with a state of disorder, randomness, or uncertainty. (wikipedia.org)
  • Entropy is a macroscopic property of a thermodynamic system which measures the microscopic disorder. (warwick.ac.uk)
  • In one word, ENTROPY is 'Thermal-space' or Thermal-disorder displacement space, not any other disorder. (google.com)
  • Expanding entropy to any type of disorder or information is a source of many misconceptions. (google.com)
  • Systems tend to go from a state of order (low entropy) to a state of maximum disorder (high entropy). (foldoc.org)
  • Entropy is a scientific concept that refers to the measure of the disorder or randomness in a system. (physicsforums.com)
  • Further confusions are produced by some attempts to generalize entropy with similar but not the same concepts in other disciplines. (google.com)
  • We generalize the standard maximum entropy formulation of classification problems to better handle the case where complex data distributions arise from a mixture of simpler underlying (latent) distributions. (aaai.org)
  • Accepted: 12 September 2018 tiation progresses, gene expression programmes become more and more constrained and thus the entropy would be expected to decrease. (lu.se)
  • As a result, isolated systems evolve toward thermodynamic equilibrium, where the entropy is highest. (wikipedia.org)
  • In other words, there is a finite probability of observing processes that decrease, rather than increase, the entropy. (warwick.ac.uk)
  • The maximum entropy method is a theoretically sound approach to construct an analytical form for the probability density function (pdf) given a sample of random events. (researchgate.net)
  • Information theory provides a framework for quantifying these notions, in terms of entropy, mutual information, and the like. (mdpi.com)
  • When processing signals, information entropy theory and data fusion theory have their own advantages. (hindawi.com)
  • First, based on the modal strain energy damage identification index, combined with information entropy and data fusion theory, a fusion entropy index (FE) and an entropy weight fusion index (EWF) are constructed. (hindawi.com)
  • Currently, the information entropy theory in engineering field is mainly applied to mechanical failure, surrounding rock stability, dam safety, and so on, but there is little research on bridge structure damage identification. (hindawi.com)
  • Based on the theory of modal strain energy and combining advantages of information entropy and Bayesian fusion theory in data processing, a damage identification method combining information entropy and Bayesian data fusion is proposed in this paper. (hindawi.com)
  • In addition, we employ the concepts of quantum entropy and mutual information to quantify the entropy transfer from the particle to the light field. (nist.gov)
  • In fact, /dev/urandom should block while it doesn't have enough entropy to reach its secure state. (mail-archive.com)
  • There are theorists who argue that the only way to stop this deficit consumption of Earth's useable energy is to redesign the entire global economic order so that it moves from entropy to entropic balance. (huffpost.com)
  • This entropy largely stems from the fluctuation of the protein and ligand. (lu.se)
  • The materials in this resource are described in an article titled "The Statistical Interpretation of Entropy: An Activity" to be published in The Physics Teacher. (compadre.org)
  • Our main technical tool is an entropy power inequality bounding the entropy produced as two quantum signals combine at a beamsplitter. (nature.com)
  • Figure 4: Using the evolution of the inputs and output of a beamsplitter under diffusion to prove the quantum entropy power inequality. (nature.com)
  • Our analysis provides a deeper understanding of the entropy exchange between quantum matter and classical light. (nist.gov)
  • exists that is able to calculate several kinds of entropies. (lu.se)
  • Then it will ask for the number of mask atoms, which makes it possible to calculate entropy for a subset of atoms (however, this is not used in the above script). (lu.se)
  • Entropies were calculated to the tenth nearest neighbor to account for high-order correlations, whereas entropies calculated to the first nearest neighbor were considered correlation-free. (lu.se)
  • We also saw how a combination of theoretical and experimental methods can shed light on phenomena like entropy-entropy compensation and halogen bonding. (lu.se)
  • This zip archive contains the source code for all Easy Java Simulations models used in the Statistical Interpretation of Entropy package. (compadre.org)
  • Estimation of the absolute internal-rotation entropy of molecules with two torsional degrees of freedom from stochastic simulations. (cdc.gov)
  • Hisaharu Umegaki "Entropy functionals in stationary channels," Proceedings of the Japan Academy, Proc. (projecteuclid.org)
  • 2003) 'Mixtures of Conditional Maximum Entropy Models', Proceedings of the Twentieth International Conference on Machine Learning , p. (aaai.org)
  • For all adiabatic processes the entropy of the system does not change (speaking in general) Is this statement correct? (physicsforums.com)
  • We develop a theoretical framework for characterizing data as a mixture o] maximum entropy models. (aaai.org)
  • We present empirical results for a number of data sets showing that modeling the data as a mixture of latent maximum entropy models gives significant improvement over the standard, single component, maximum entropy approach. (aaai.org)
  • Austrian physicist Ludwig Boltzmann explained entropy as the measure of the number of possible microscopic arrangements or states of individual atoms and molecules of a system that comply with the macroscopic condition of the system. (wikipedia.org)
  • For example, if i have a container of gas and decided to increase entropy i will just pump out some gas and so the entropy will be increased as less molecules will have more space to move to, but isn't this just equivalent to the change in number of chemical energies (molecules) that exited and change in pressure. (physicsforums.com)
  • Entropy increases on its own, so energy is required to bring back order. (sciforums.com)
  • This guide will show how to estimates various entropies using different programs. (lu.se)
  • In this context, in the undifferentiated state, the entropy would be large since fewer constraints exist on the gene expression programmes of the cell. (lu.se)
  • Wolfram Research (2008), Entropy, Wolfram Language function, https://reference.wolfram.com/language/ref/Entropy.html. (wolfram.com)
  • T. Timberlake, Computer Program STATISTICAL INTERPRETATION OF ENTROPY PACKAGE, Version 2.0 (2010), WWW Document, ( https://www.compadre.org/Repository/document/ServeFile.cfm?ID=10161&DocID=1737 ). (compadre.org)
  • The truth behind The Entropy Centre's imminent collapse, and the Earth's demise, can be found at the heart of this sprawling dangerous facility. (nintendo.com)
  • The Entropy Resins Pump Set is designed for Entropy 3 quart, 1.5 gallon, 3 gallon and 6 gallon resin kits. (jamestowndistributors.com)
  • Entropy pump sets provide accurate metering and dispensing of both Part A (epoxy) and Part B (hardener) components of these resin systems. (jamestowndistributors.com)
  • Yet, in my view in the discussion about the entropy and information, clear definitions are just missing. (google.com)
  • Problem understanding entropy (two different definitions? (physicsforums.com)
  • Entropy is a statistical measure of randomness that can be used to characterize the texture of the input image. (mathworks.com)
  • The Entropy Table was conceived around a basic unit of order, the cube. (core77.com)
  • Cubes within the four legs are rotated at different angles and placed at different heights to transform into a chaotic jumble that, like the definition of entropy, lacks order or predictability. (core77.com)
  • We furthermore show how one may correctly write the change in total entropy for an isothermal physical process in any set of spatial coordinates. (researchgate.net)
  • command will write the total entropy after the specified number of snapshots as well as the backbone entropy. (lu.se)
  • At the end it will write out the total entropy, or decomposed on a residue or atom-wise basis. (lu.se)
  • Driven by successes in several application areas, maximum entropy modeling has recently gained considerable popularity. (aaai.org)
  • The increase in entropy can be thought of as an increase in the number of ways the system can be configured, or a decrease in the number of ways it has been previously configured. (physicsforums.com)
  • Information entropy, as a measure of system signal confusion, has been successfully applied to agronomy, ecology, economics, and other disciplines [ 21 - 24 ]. (hindawi.com)
  • The Statistical Interpretation of Entropy Launcher package is a self-contained file for teaching the basic concept of the statistical interpretation of entropy. (compadre.org)
  • This collection of worksheets is a zip file containing PDF versions of both worksheets in the Statistical Interpretation of Entropy Package. (compadre.org)
  • This collection of worksheets is a zip file containing the LaTeX source for both worksheets in the Statistical Interpretation of Entropy Package. (compadre.org)
  • This collection of worksheets is a zip file containing HTML versions of both worksheets in the Statistical Interpretation of Entropy Package. (compadre.org)
  • Statistical Interpretation of Entropy Package (Version 2.0) [Computer software]. (compadre.org)
  • This is the entropy of a free rotor. (lu.se)
  • As a reference for the entropies, we have used the free rotor, +R/2. (lu.se)
  • Entropy is the most used and often abused concept in science, but also in philosophy and society. (google.com)
  • The tutorial introduces the concept of MSE, describes an algorithm for calculating MSE using sample entropy (SampEn), presents a portable implementation of this algorithm, and illustrates its use with interbeat (RR) interval time series. (physionet.org)
  • He initially described it as transformation-content, in German Verwandlungsinhalt, and later coined the term entropy from a Greek word for transformation. (wikipedia.org)