On the Mechanism of Selective Chemical Exchange of Bacteriopheophytins in the Reaction Centers of Rhodobacter sphaeroides R-26

Biochemistry (Moscow) - To elucidate the mechanism of site-selective chemical replacement of chromophores in the reaction centers (RCs) of photosynthetic bacteria by external pigments, we...     

Properties of Polycrystalline Diamond: Multiscale Modeling Approach

Abstract

Two modeling techniques to characterize fracture behavior of polycrystalline diamond films are discussed. The first technique is a multiscale modeling method in which first-principles local density approximation calculations on selected structures are combined with an analytic mesoscale model to obtain energies and cleavage fracture energies for symmetric ?001? tilt grain boundaries (GBs) over the entire misorientation range. The second technique is large-scale atomistic simulation of the dynamics of failure in notched polycrystalline diamond samples under an applied strain. Electronic characteristics of selected ?001? symmetrical tilt GBs calculated with a semiempirical tight-binding Hamiltonian are also presented, and the possible role of graphitic defects on field emission from polycrystalline diamond is briefly discussed.     

GroEL Ring Separation and Exchange in the Chaperonin Reaction

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PEP Carboxykinase Exchange Reaction in Photosynthetic Bacteria

This paper describes some new characteristics of the phosphoenolpyruvate carboxykinase CO(2)-oxaloacetate exchange reaction in purified preparations of Rhodospirillum rubrum. The enzymatic activity has been purified 169-fold. Nucleotide diphosphates substitute for nucleotide triphosphates in the exchange reaction. Nucleotide diphosphates will not support the synthesis of phosphoenolpyruvate from oxaloacetate. This reaction differs significantly from the CO(2)-oxaloacetate exchange reaction in higher plants and animals.     

用于生理组学协同研究的跨层次建模标记语言(M3L)

根据生理组学多领域多层次协同研究的需求,针对中国生理组学研究的特点,设计了一种跨层次建模标记语言(Mul-tiscale Modeling Markup Language,简称M3L),规范研究过程中的信息描述方法,实现了数学模型和计算数据的开放式共享和重用。M3L包含结构化模型机制、数据存档机制、信息交互与重用机制、数学描述机制、可视化模型及附件描述机制。M3L中针对人体和小动物解剖结构数据的特殊设计实现了结构与功能信息的关联,促进了中国生理组学研究中模型和数据的标准化描述;M3L以跨层次结构化的方式描述模型,符合生理组学研究模型的特点,满足了协同开发的需求。     

Mechanism of the Seismonastic Reaction in Mimosa pudica

The efflux of K⁺ from the pulvinar cells of Mimosa pudica was shown to increase substantially during the seismonastic reaction. This result is shown to indicate a decrease in σ (reflection coefficient) of pulvinar cell membrane for potassium salts which could account for the pulvinar cell turgor decrease during the seismonastic reaction.     

Hitch-hiking from HRAS1 to the WAGR locus with CMGT markers.

The clinical association of Wilms' tumour with aniridia, genitourinary abnormalities and mental retardation (WAGR syndrome) is characterised cytogenetically by variable length, constitutional deletion of the short arm of chromosome 11, which always includes at least part of band 11p13. HRAS1-selected chromosome mediated gene transfer (CMGT) generated a transformant, E65-6, in which the only human genes retained map either to band 11p13 or, with HRAS1, in the region 11p15.4-pter. Human recombinants isolated from E65-6 were mapped to a panel of five WAGR deletion hybrids and two clinically related translocations. We show that E65-6 is enriched congruent to 400-fold for 11p15.4-pter markers and congruent to 200-fold for 11p13 markers. 'Hitch-hiking' from HRAS1 with CMGT markers has allowed us to define seven discrete intervals which subtend band 11p13. Both associated translocations co-locate within the smallest region of overlap for the WAGR locus, which has been redefined by identifying a new interval closer than FSHB.     

Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter

Multiscale reactive molecular dynamics simulations are used to study proton transport through the central region of ClC-ec1, a widely studied ClC transporter that enables the stoichiometric exchange of 2 Cl^– ions for 1 proton (H⁺). It has long been known that both Cl^– and proton transport occur through partially congruent pathways, and that their exchange is strictly coupled. However, the nature of this coupling and the mechanism of antiporting remain topics of debate. Here multiscale simulations have been used to characterize proton transport between E203 (Glu_in) and E148 (Glu_ex), the internal and external intermediate proton binding sites, respectively. Free energy profiles are presented, explicitly accounting for the binding of Cl^– along the central pathway, the dynamically coupled hydration changes of the central region, and conformational changes of Glu_in and Glu_ex. We find that proton transport between Glu_in and Glu_ex is possible in both the presence and absence of Cl^– in the central binding site, although it is facilitated by the anion presence. These results support the notion that the requisite coupling between Cl^– and proton transport occurs elsewhere (e.g., during proton uptake or release). In addition, proton transport is explored in the E203K mutant, which maintains proton permeation despite the substitution of a basic residue for Glu_in. This collection of calculations provides for the first time, to our knowledge, a detailed picture of the proton transport mechanism in the central region of ClC-ec1 at a molecular level.     

Functional Separation of the Na-K Exchange Pump from the Volume Controlling Mechanism in Enlarged Duck Red Cells

Previous publications have described a "volume controlling mechanism" in duck erythrocytes that returns both enlarged and shrunken cells to their original isotonic volume. Enlarged cells return to their original size by readjusting their K content. To study the specificity of this aspect of the mechanism for K, we prepared enlarged cells with various Na and K contents. Only cells containing a high K content resume their original size in the standard isotonic medium. The process of regulation resembles that described above. In contrast, cells containing a high Na content fail to reestablish this volume, but shrink instead until they reach a limiting minimal volume (four-fifths of normal). Here, another mechanism, the cation pump rather than the volume controlling mechanism, removes Na and is responsible for the changes in cell size. Enlarged cells with an intermediate Na and K content utilize both mechanisms to reduce their cation content. Only if Na is prevented from leaving the cell and sufficient K is present initially, will these cells reestablish their original size. These studies demonstrate that the cation pump and volume controlling mechanism function independently and, when cells enlarge, only K can effectively traverse the pathway associated with the volume controlling mechanism. This route differs from the one used by the cation pump to eject Na.     

Allele-specific deletion in exon I of the HRAS1 gene

We have detected a 6-bp deletion in the untranslated first exon of a unique HRAS1 gene cloned from lymphocyte DNA of a familial melanoma patient. The deletion is without apparent functional consequence. Using an RNase protection assay, we have demonstrated the deletion in leukocyte DNAs of individuals unrelated to the patient. In these cases, the deletion marker is specifically associated with one class of common HRAS1 allele, thereby establishing the origin of the unique allele. We discuss the means by which DNA sequence heterogeneity at other loci may be rapidly analyzed.     

Participation of the Mehler Reaction and Catalase in the Oxygen Exchange of Chloroplast Preparations

We have reinvestigated several aspects of the Mehler reactionin isolated chloroplasts. We have confirmed that the rate ofoxygen uptake is accelerated by a number of biological and artificialelectron carriers. The Mehler reaction also responds to uncouplingagents and exhibits photosynthetic control with ADP. In thepresence of catalase, steady-state oxygen exchange may be establishedand lead to such apparent anomalies as oxygen uptake in thelight followed by oxygen evolution in the dark. The steady stateis a function of catalase concentration, light intensity, andthe presence and concentration of electron carriers, etc., whichaffect the rate of the Mehler reaction.     

Multiscale optical flow computation from the monogenic signal

We have developed an algorithm for the estimation of cardiac motion from medical images. The algorithm exploits monogenic signal theory, recently introduced as an N-dimensional generalization of the analytic signal. The displacement is computed locally by assuming the conservation of the monogenic phase over time. A local affine displacement model replaces the standard translation model to account for more complex motions as contraction/expansion and shear. A coarse-to-fine B-spline scheme allows a robust and effective computation of the models parameters and a pyramidal refinement scheme helps handle large motions. Robustness against noise is increased by replacing the standard pointwise computation of the monogenic orientation with a more robust least-squares orientation estimate. This paper reviews the results obtained on simulated cardiac images from different modalities, namely 2D and 3D cardiac ultrasound and tagged magnetic resonance. We also show how the proposed algorithm represents a valuable alternative to state-of-the-art algorithms in the respective fields.     

Modeling Magnetomyograms of Uterine Contractions during Pregnancy Using a Multiscale Forward Electromagnetic Approach

Understanding the mechanisms of uterine contractions during pregnancy is especially important in predicting the onset of labor and thus in forecasting preterm deliveries. Preterm birth can cause serious health problems in newborns, as well as large financial burdens to society. Various techniques such as electromyography (EMG) and magnetomyography (MMG) have been developed to quantify uterine contractions. However, no widely accepted method to predict labor based on electromagnetic measurement is available. Therefore, developing a biophysical model of EMG and MMG could help better understand uterine contractions, interpret real measurements, and detect labor. In this work, we propose a multiscale realistic model of uterine contractions during pregnancy. At the cellular level, building on bifurcation theory, we apply generalized FitzHugh-Nagumo (FHN) equations that produces both plateau-type and bursting-type action potentials. At the tissue level, we introduce a random fiber orientation model applicable to an arbitrary uterine shape. We also develop an analytical expression for the propagation speed of transmembrane potential. At the organ level, a realistic volume conductor geometry model is provided based on magnetic resonance images of a pregnant woman. To simulate the measurements from the SQUID Array for Reproductive Assessment (SARA) device, we propose a sensor array model. Our model is able to reproduce the characteristics of action potentials. Additionally, we investigate the sensitivity of MMG to model configuration aspects such as volume geometry, fiber orientation, and pacemaker location. Our numerical results show that fiber orientation and pacemaker location are the key aspects that greatly affect the MMG as measured by the SARA device. We conclude that sphere is appropriate as an approximation of the volume geometry. The initial step towards validating the model against real MMG measurement is also presented. Our results show that the model is flexible to mimic the limited-propagation magnetic signature during the emergence and decay of a uterine contraction.     

Modeling the Manipulation of Natural Populations by the Mutagenic Chain Reaction

The use of recombinant genetic technologies for population manipulation has mostly remained an abstract idea due to the lack of a suitable means to drive novel gene constructs to high frequency in populations. Recently Gantz and Bier showed that the use of CRISPR/Cas9 technology could provide an artificial drive mechanism, the so-called mutagenic chain reaction (MCR), which could lead to rapid fixation of even a deleterious introduced allele. We establish the near equivalence of this system to other gene drive models and review the results of simple models showing that, when there is a fitness cost to the MCR allele, an internal equilibrium may exist that is usually unstable. In this case, introductions must be at a frequency above this critical point for the successful invasion of the MCR allele. We obtain estimates of fixation and invasion probabilities for the appropriate scenarios. Finally, we discuss how polymorphism in natural populations may introduce sources of natural resistance to MCR invasion. These modeling results have important implications for application of MCR in natural populations.