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Verifying the competition between haloperidol and biperiden in serum albumin through a model based on spectrofluorimetry

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AIP Conference Proceedings 2017年第1期1906卷

作者： Viviane Muniz da Silva Fragoso Carla Patrícia de Morais e Coura Erica Tex Paulino Ethel Celene Narvaez Valdez Dilson Silva Celia Martins Cortez 1Laboratory of Innovations in Therapies Teaching and Bioproducts Oswaldo Cruz Institute Brazil 2Postgraduation Program in Medical Sciences Rio de Janeiro State University Brazil 3Department of Applied Mathematics Rio de Janeiro State University UERJ Brazil

The aim of this work was to apply mathematical-computational modeling to study the interactions of haloperidol (HLP) and biperiden (BPD) with human (HSA) and bovine (BSA) serum albumin in order to verify the competition of these drugs for binding sites in HSA, using intrinsic tryptophan fluorescence quenching data. The association constants estimated for HPD-HSA was 2.17(±0.05) × 107 M−1, BPD-HSA was 2.01(±0.03) × 108 M−1 at 37 °C. Results have shown that drugs do not compete for the same binding sites in albumin.

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Input nonlinearities can shape beyond-pairwise correlations and improve information transmission by neural populations

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Physical Review E 2015年第6期92卷 062707-062707页

作者： Joel Zylberberg Eric Shea-Brown Department of Applied Mathematics Program in Neuroscience Department of Physiology and Biophysics University of Washington Seattle Washington 98195 USA

While recent recordings from neural populations show beyond-pairwise, or higher-order, correlations (HOC), we have little understanding of how HOC arise from network interactions and of how they impact encoded information. Here, we show that input nonlinearities imply HOC in spin-glass-type statistical models. We then discuss one such model with parametrized pairwise- and higher-order interactions, revealing conditions under which beyond-pairwise interactions increase the mutual information between a given stimulus type and the population responses. For jointly Gaussian stimuli, coding performance is improved by shaping output HOC only when neural firing rates are constrained to be low. For stimuli with skewed probability distributions (like natural image luminances), performance improves for all firing rates. Our work suggests surprising connections between nonlinear integration of neural inputs, stimulus statistics, and normative theories of population coding. Moreover, it suggests that the inclusion of beyond-pairwise interactions could improve the performance of Boltzmann machines for machine learning and signal processing applications.

关键词： Neural information Information theory

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Epitaxial Growth Following Crystal Nucleation in Laser-Quenched Si Films on SiO2

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MRS Online Proceedings Library 2015年第1期1770卷 67-72页

作者： Wong, Vernon K. Chitu, A. M. Limanov, A. B. Im, James S. Program in Materials Science and Engineering Department of Applied Physics and Applied Mathematics Columbia University New York USA

We have investigated the solidified microstructure of nucleation-generated grains obtained via complete melting of Si films on SiO2 at high nucleation temperatures. This was achieved using a high-temperature-capable hot stage in conjunction with excimer laser irradiation. As predicted by the direct-growth model that considers (1) the evolution in the temperature of the solidifying interface and (2) the subsequent modes of growth (consisting of amorphous, defective, and epitaxial) as key factors, we were able to observe the appearance of “normal” grains that possess a single-crystal core area. These grains, which are in contrast to previously reported flower-shaped grains that fully make up the microstructure of the solidified films obtained via irradiation at lower preheating temperatures (and amongst which these “normal” grains emerge), indicate that epitaxial growth of nucleated crystals must have taken place within the grains. We discuss the implications of our findings regarding (1) the validity of the direct-growth model, (2) the nature of the heterogeneous nucleation mechanism, and (3) the alternative explanations and assumptions that have been previously employed in order to explain the microstructure of Si films obtained via nucleation and growth within the complete melting regime.

关键词： Si thin film nucleation & growth

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Real-space investigation of short-range magnetic correlations in uoride pyrochlores NaCaCo2F7 and NaSrCo2F7 with magnetic pair distribution function analysis

arXiv

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arXiv 2017年

作者： Frandsen, Benjamin A. Ross, Kate A. Krizan, Jason W. Nilsen, Goran J. Wildes, Andrew R. Cava, Robert J. Birgeneau, Robert J. Billinge, Simon J.L. Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Physics University of California BerkeleyCA94720 United States Department of Physics Colorado State University Fort CollinsCO80523 United States Quantum Materials Program Canadian Institute for Advanced Research TorontoONM5G1Z8 Canada Department of Physics Princeton University PrincetonNJ08544 United States Institut Laue-Langevin CS 20156 Grenoble Cedex 938042 France ISIS Neutron and Muon Facility Rutherford Appleton Laboratory DidcotOX110QX United Kingdom Institut Laue-Langevin Grenoble38000 France Materials Science Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Materials Science and Engineering University of California BerkeleyCA94720 United States Condensed Matter Physics and Materials Science Department Brookhaven National Laboratory UptonNY11973 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States

We present time-of-ight neutron total scattering and polarized neutron scattering measurements of the magnetically frustrated compounds NaCaCo2F7 and NaSrCo2F7, which belong to a class of recently discovered pyrochlore compounds based on transition metals and uorine. The magnetic pair distribution function (mPDF) technique is used to analyze and model the total scattering data in real space. We find that a previously-proposed model of short-range XY-like correlations with a length scale of 10-15 A, combined with nearest-neighbor collinear antiferromagnetic correlations, accurately describes the mPDF data at low temperature, confirming the magnetic ground state in these materials. This model is further verified by the polarized neutron scattering data. From an analysis of the temperature dependence of the mPDF and polarized neutron scattering data, we find that short-range correlations persist on the nearest-neighbor length scale up to 200 K, approximately two orders of magnitude higher than the spin freezing temperatures of these compounds. These results highlight the opportunity presented by these new pyrochlore compounds to study the effects of geometric frustration at relatively high temperatures, while also advancing the mPDF technique and providing a novel opportunity to investigate a genuinely short-range-ordered magnetic ground state directly in real space. Copyright © 2017, The Authors. All rights reserved.

关键词： Magnetism

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iMapD: Intrinsic map dynamics exploration for uncharted effective free energy landscapes

arXiv

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arXiv 2016年

作者： Chiavazzo, Eliodoro Coifman, Ronald R. Covino, Roberto William Gear, C. Georgiou, Anastasia S. Hummer, Gerhard Kevrekidis, Ioannis G. Energy Department Politecnico di Torino Torino10129 Italy Department of Mathematics Program in Applied Mathematics Yale University New HavenCT06510 United States Max Planck Institute of Biophysics Frankfurt am Main60438 Germany Department of Chemical and Biological Engineering Princeton University PrincetonNJ08544 United States Institute of Biophysics Goethe University Frankfurt am Main60438 Germany PACM Princeton University PrincetonNJ08544 United States IAS-TUM Garching Germany

We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extraction of coarse-grained, macroscopic information from atomistic or stochastic (here Molecular Dynamics, MD) simulations. The approach functionally links the MD simulator with nonlinear manifold learning techniques. The added value comes from biasing the simulator towards new, unexplored phase space regions by exploiting the smoothness of the (gradually, as the exploration progresses) revealed intrinsic low-dimensional geometry of the FES. Copyright © 2016, The Authors. All rights reserved.

关键词： Free energy

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Reduced modeling of transitional exact coherent states in shear flow 15

Reduced modeling of transitional exact coherent states in sh...

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15th European Turbulence Conference, ETC 2015

作者： Beaume, Cédric Chini, Greg P. Julien, Keith Knobloch, Edgar Department of Aeronautics Imperial College London LondonSW7 2AZ United Kingdom Department of Mechanical Engineering and Program in Integrated Applied Mathematics University of New Hampshire DurhamNH03824 United States Department of Applied Mathematics University of Colorado at Boulder BoulderCO80309 United States Department of Physics University of California BerkeleyCA94720 United States

In parallel shear flows, the lower branch solution follows simple streamwise dynamics. A decomposition of this solution into Fourier modes in this direction yields modes whose amplitudes scale with inverse powers of the Reynolds number. We use this scaling to derive a reduced model for exact coherent structures in general parallel shear flows. The reduced model is regularized by retaining higher order viscous terms. Both lower branch and upper branch solutions are captured and studied. © TU Delft.

关键词： Shear flow

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Inverse design of disordered stealthy hyperuniform spin chains

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Physical Review B 2016年第6期93卷 064201-064201页

作者： Eli Chertkov Robert A. DiStasio, Jr. Ge Zhang Roberto Car Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Chemistry and Chemical Biology Cornell University Ithaca New York 14853 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Positioned between crystalline solids and liquids, disordered many-particle systems which are stealthy and hyperuniform represent new states of matter that are endowed with novel physical and thermodynamic properties. Such stealthy and hyperuniform states are unique in that they are transparent to radiation for a range of wave numbers around the origin. In this work, we employ recently developed inverse statistical-mechanical methods, which seek to obtain the optimal set of interactions that will spontaneously produce a targeted structure or configuration as a unique ground state, to investigate the spin-spin interaction potentials required to stabilize disordered stealthy hyperuniform one-dimensional (1D) Ising-type spin chains. By performing an exhaustive search over the spin configurations that can be enumerated on periodic 1D integer lattices containing N=2,3,...,36 sites, we were able to identify and structurally characterize all stealthy hyperuniform spin chains in this range of system sizes. Within this pool of stealthy hyperuniform spin configurations, we then utilized such inverse optimization techniques to demonstrate that stealthy hyperuniform spin chains can be realized as either unique or degenerate disordered ground states of radial long-ranged (relative to the spin-chain length) spin-spin interactions. Such exotic ground states appear to be distinctly different from spin glasses in both their inherent structural properties and the nature of the spin-spin interactions required to stabilize them. As such, the implications and significance of the existence of these disordered stealthy hyperuniform ground-state spin systems warrants further study, including whether their bulk physical properties and excited states, like their many-particle system counterparts, are singularly remarkable, and can be experimentally realized.

关键词： Optimization problems Ising model Spin chains

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Light, the universe, and everything-12 Herculean tasks for quantum cowboys and black diamond skiers

arXiv

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arXiv 2018年

作者： Agarwal, Girish Allen, Roland E. Bezdìková, Iva Boyd, Robert W. Chen, Goong Hanson, Ronald Hawthorne, Dean L. Hemmer, Philip Kim, Moochan B. Kocharovskaya, Olga Lee, David M. Lidström, Sebastian K. Lidström, Suzy Losert, Harald Maier, Helmut Neuberger, John W. Padgett, Miles J. Raizen, Mark Rajendran, Surjeet Rasel, Ernst Schleich, Wolfgang P. Scully, Marlan O. Shchedrin, Gavriil Shvets, Gennady Sokolov, Alexei Svidzinsky, Anatoly Walsworth, Ronald L. Weiss, Rainer Wilczek, Frank Willner, Alan E. Yablonovich, Eli Zheludev, Nikolay Department of Physics and Astronomy Texas A&M University College StationTX77843 United States Department of Physics Faculty of Nuclear Sciences and Physical Engineering Czech Technical University in Prague Brehova 7 Praha 1-Staré mìsto11519 Czech Republic Department of Physics Technical University of Ostrava 17 Listopadu 15 Ostrava-Poruba70833 Czech Republic Department of Physics School of Electrical Engineering and Computer Science University of Ottawa OttawaONK1N6N5 Canada Institute of Optics Department of Physics and Astronomy University of Rochester RochesterNY14627 United States School of Physics and Astronomy University of Glasgow GlasgowG128QQ United Kingdom Department of Mathematics Texas A&M University College StationTX77843 United States Science Program Texas A&M University at Qatar Education City Doha Qatar Texas A&M University College StationTX77843 United States QuTech and Kavli Institute of Nanoscience Delft University of Technology P.O. Box 5046 Delft2600 GA Netherlands Cornell Laboratory of Ornithology Cornell University IthacaNY14850 United States Laboratory of Atomic and Solid State Physics Cornell University IthacaNY14853 United States Department of Electrical & Computer Engineering Texas A&M Energy Institute Texas A&M University TX77843 United States Department of Physics Strathclyde University GlasgowG11XJ United Kingdom Physica Scripta Royal Swedish Academy of Sciences StockholmSE-10405 Sweden Universität Ulm Albert-Einstein-Allee 11 Ulm89081 Germany Institut für Zahlentheorie und Wahrscheinlichkeitstheorie Universität Ulm Albert-Einstein-Allee 11 Ulm89081 Germany Department of Mathematics University of North Texas DentonTX76203-5017 United States College of Natural Sciences University of Texas AustinTX78712 United States Department of Physics University of California BerkeleyCA94720-7300 United States Institut fuer Quantenoptik QUEST-LFS Welfengarten 1 Hannover30167 Germany Hagler Insti

The Winter Colloquium on the Physics of Quantum Electronics (PQE) has been a seminal force in quantum optics and related areas since 1971. It is rather mindboggling to recognize how the concepts presented at these conferences have transformed scientific understanding and human society. In January, 2017, the participants of PQE were asked to consider the equally important prospects for the future, and to formulate a set of questions representing some of the greatest aspirations in this broad field. The result is this multi-authored paper, in which many of the world's leading experts address the following fundamental questions: (1) What is the future of gravitational wave astronomy? (2) Are there new quantum phases of matter away from equilibrium that can be found and exploited-such as the time crystal? (3) Quantum theory in uncharted territory: What can we learn? (4) What are the ultimate limits for laser photon energies? (5) What are the ultimate limits to temporal, spatial, and optical resolution? (6) What novel roles will atoms play in technology? (7) What applications lie ahead for nitrogen-vacancy centers in diamond? (8) What is the future of quantum coherence, squeezing, and entanglement for enhanced superresolution and sensing? (9) How can we solve (some of) humanity's biggest problems through new quantum technologies? (10) What new understanding of materials and biological molecules will result from their dynamical characterization with free electron lasers? (11) What new technologies and fundamental discoveries might quantum optics achieve by the end of this century? (12) What novel topological structures can be created and employed in quantum optics? Copyright © 2018, The Authors. All rights reserved.

关键词： Quantum optics

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26th Annual Computational Neuroscience Meeting (CNS*2017): Part 3 Antwerp, Belgium. 15-20 July 2017 Abstracts

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BMC NEUROSCIENCE 2017年第SUPPL 1期18卷 95-176页

作者： [Anonymous] Department of Neuroscience Yale University New Haven CT 06520 USA Department Physiology & Pharmacology SUNY Downstate Brooklyn NY 11203 USA NYU School of Engineering 6 MetroTech Center Brooklyn NY 11201 USA Departament de Matemàtica Aplicada Universitat Politècnica de Catalunya Barcelona 08028 Spain Institut de Neurobiologie de la Méditerrannée (INMED) INSERM UMR901 Aix-Marseille Univ Marseille France Center of Neural Science New York University New York NY USA Aix-Marseille Univ INSERM INS Inst Neurosci Syst Marseille France Laboratoire de Physique Théorique et Modélisation CNRS UMR 8089 Université de Cergy-Pontoise 95300 Cergy-Pontoise Cedex France Department of Mathematics and Computer Science ENSAT Abdelmalek Essaadi’s University Tangier Morocco Laboratory of Natural Computation Department of Information and Electrical Engineering and Applied Mathematics University of Salerno 84084 Fisciano SA Italy Department of Medicine University of Salerno 84083 Lancusi SA Italy Dipartimento di Fisica Università degli Studi Aldo Moro Bari and INFN Sezione Di Bari Italy Data Analysis Department Ghent University Ghent Belgium Coma Science Group University of Liège Liège Belgium Cruces Hospital and Ikerbasque Research Center Bilbao Spain BIOtech Department of Industrial Engineering University of Trento and IRCS-PAT FBK 38010 Trento Italy Department of Data Analysis Ghent University Ghent 9000 Belgium The Wellcome Trust Centre for Neuroimaging University College London London WC1N 3BG UK Department of Electronic Engineering NED University of Engineering and Technology Karachi Pakistan Blue Brain Project École Polytechnique Fédérale de Lausanne Lausanne Switzerland Departement of Mathematics Swansea University Swansea Wales UK Laboratory for Topology and Neuroscience at the Brain Mind Institute École polytechnique fédérale de Lausanne Lausanne Switzerland Institute of Mathematics University of Aberdeen Aberdeen Scotland UK Department of Integrativ

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Wall to wall optimal transport 15

Wall to wall optimal transport

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15th European Turbulence Conference, ETC 2015

作者： Doering, Charles R. Souza, Andre N. Chini, Gregory P. Hassanzadeh, Pedram Department of Physics University of Michigan United States Department of Mathematics University of Michigan United States Center for the Study of Complex Systems University of Michigan United States Department of Mechanical Engineering Program in Integrated Applied Mathematics and Center for Fluid Physics University of New Hampshire United States Centre for the Environment Department of Earth and Planetary Sciences Harvard University United States

The calculus of variations is employed to find steady divergence-free velocity fields that maximize transport of a tracer between two parallel walls held at fixed concentration for one of two constraints on flow strength: a fixed value of the kinetic energy or a fixed value of the enstrophy (the mean square rate of strain in this situation). The optimizing flows realize upper limits on convective transport in this scenario. We interpret the results in the context of buoyancy-driven Rayleigh–Bénard convection problems that satisfy the flow intensity constraints, enabling us to investigate how optimal transport scalings compare with upper bounds on Nu expressed as a function of the Rayleigh number Ra. © TU Delft.

关键词： Kinetic energy

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