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E. Coli Elongation Factor Tu Bound To A Gtp Analogue Displays An Open Conformation Equivalent To The Gdp-Bound Form, Jesper S. Johansen, Darius Kavaliauskas, Shawn H. Pfeill, Mickael Blaise, Barry C. Cooperman, Yale E. Goldman, Søren S. Thirup, Charlotte R. Knudsen 2018 University of Aarhus

E. Coli Elongation Factor Tu Bound To A Gtp Analogue Displays An Open Conformation Equivalent To The Gdp-Bound Form, Jesper S. Johansen, Darius Kavaliauskas, Shawn H. Pfeill, Mickael Blaise, Barry C. Cooperman, Yale E. Goldman, Søren S. Thirup, Charlotte R. Knudsen

Physics

According to the traditional view, GTPases act as molecular switches, which cycle between distinct ‘on’ and ‘off’ conformations bound to GTP and GDP, respectively. Translation elongation factor EF-Tu is a GTPase essential for prokaryotic protein synthesis. In its GTP-bound form, EF-Tu delivers aminoacylated tRNAs to the ribosome as a ternary complex. GTP hydrolysis is thought to cause the release of EF-Tu from aminoacyl-tRNA and the ribosome due to a dramatic conformational change following Pi release. Here, the crystal structure of Escherichia coli EF-Tu in complex with a non-hydrolysable GTP analogue (GDPNP) has been determined. Remarkably, the overall conformation of EF-Tu ...


Structure And Thermodynamics Of Polyglutamine Peptides And Amyloid Fibrils Via Metadynamics And Molecular Dynamics Simulations, Riley Workman 2018 Duquesne University

Structure And Thermodynamics Of Polyglutamine Peptides And Amyloid Fibrils Via Metadynamics And Molecular Dynamics Simulations, Riley Workman

Electronic Theses and Dissertations

Aggregation of polyglutamine (polyQ)-rich polypeptides in neurons is a marker for nine neurodegenerative diseases. The molecular process responsible for the formation of polyQ fibrils is not well understood and represents a growing area of study. To enable development of treatments that could interfere with aggregation of polyQ peptides, it is crucial to understand the molecular mechanisms by which polyQ peptides aggregate into fibrils. Many experimental techniques have been employed to probe polyQ aggregation, however, observations from these studies have not lead to a unified understanding of the properties of these systems, instead yielding competing, fragmented theories of polyQ aggregation ...


Investigation Of Stereotactic Body Radiation Therapy Delivery Accuracy On An Elekta Linear Accelerator, Addie Barron 2018 Louisiana State University and Agricultural and Mechanical College

Investigation Of Stereotactic Body Radiation Therapy Delivery Accuracy On An Elekta Linear Accelerator, Addie Barron

LSU Master's Theses

Purpose: This work investigated the delivery accuracy of high-dose lung and spine stereotactic treatments delivered with the Elekta Infinity and Versa HD platforms. The accuracy of these platforms will be used for consideration in implementing a spine stereotactic radiosurgery (SSRS) program at Mary Bird Perkins Cancer Center.

Methods: A geometric phantom was used to perform Winston-Lutz type tests that assessed the relevant degrees of freedom (gantry, collimator, and couch) of the delivery system. A lung stereotactic body radiation therapy (SBRT) and spine SRS treatment plan were generated for use in end-to-end testing. Delivery accuracy was tested using a novel diode ...


Potential Of Mean Force For Two Nanocrystals: Core Geometry And Size, Hydrocarbon Unsaturation, And Universality With Respect To The Force Field, Curt Waltmann, Nathan Horst, Alex Travesset 2018 Iowa State University and Ames Laboratory

Potential Of Mean Force For Two Nanocrystals: Core Geometry And Size, Hydrocarbon Unsaturation, And Universality With Respect To The Force Field, Curt Waltmann, Nathan Horst, Alex Travesset

Ames Laboratory Accepted Manuscripts

We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We analyze large cores (up to 10 nm in diameter) and ligands with unsaturated carbon bonds (oleic acid) and we investigate the accuracy of the computed potential of mean force by comparing different force fields. We also analyze the vortices that determine the bonding, including the case of asymmetric nanocrystals, and discuss effects related to the intrinsic anisotropy of the core. Overall our results are in agreement with the predictions of the recently proposed orbifold topological ...


Pore Diameter Dependence Of Catalytic Activity: P-Nitrobenzaldehyde Conversion To An Aldol Product In Amine-Functionalized Mesoporous Silica, Andres Garcia, Igor I. Slowing, James W. Evans 2018 Ames Laboratory

Pore Diameter Dependence Of Catalytic Activity: P-Nitrobenzaldehyde Conversion To An Aldol Product In Amine-Functionalized Mesoporous Silica, Andres Garcia, Igor I. Slowing, James W. Evans

Chemistry Publications

The reaction yield for conversion of p-nitrobenzaldehyde (PNB) to an aldol product in amine-functionalized mesoporous silica nanoparticles (MSN) exhibits a 20-fold enhancement for a modest increase in pore diameter, d. This enhanced catalytic activity is shown to reflect a strong increase in the “passing propensity,” 𝒫, of reactant and product species inside the pores. We find that 𝒫 ≈ 0, corresponding to single-file diffusion, applies for the smallest d which still significantly exceeds the linear dimensions of PNB and the aldol product. However, in this regime of narrow pores, these elongated species must align with each other and with the pore ...


Spatial–Temporal Spectroscopy Characterizations And Electronic Structure Of Methylammonium Perovskites, Zhaoyu Liu, K. C. Bhamu, Liang Luo, Satvik Shah, Joong-Mok Park, Di Cheng, Men Long, Rana Biswas, F. Fungara, Ruth Shinar, Joseph Shinar, Javier Vela, Jigang Wang 2018 Iowa State University and Ames Laboratory

Spatial–Temporal Spectroscopy Characterizations And Electronic Structure Of Methylammonium Perovskites, Zhaoyu Liu, K. C. Bhamu, Liang Luo, Satvik Shah, Joong-Mok Park, Di Cheng, Men Long, Rana Biswas, F. Fungara, Ruth Shinar, Joseph Shinar, Javier Vela, Jigang Wang

Chemistry Publications

Using time-resolved laser-scanning confocal microscopy and ultrafast optical pump/THz probe spectroscopy, we measure photoluminescence and THz-conductivity in perovskite micro-crystals and films. Photoluminescence quenching and lifetime variations occur from local heterogeneity. Ultrafast THz-spectra measure sharp quantum transitions from excitonic Rydberg states, providing weakly bound excitons with a binding energy of ~13.5 meV at low temperatures. Ab-initio electronic structure calculations give a direct band gap of 1.64 eV, a dielectric constant ~18, heavy electrons, and light holes, resulting in weakly bound excitons, consistent with the binding energies from experiment. The complementary spectroscopy and simulations reveal fundamental insights into perovskite ...


Study Of The Visual Adaptation Mechanism In Marine Species With The Change Of Habitation Depth., Demid Osipov, Daniil Moshnikov 2018 Physical-Technical High School

Study Of The Visual Adaptation Mechanism In Marine Species With The Change Of Habitation Depth., Demid Osipov, Daniil Moshnikov

The International Student Science Fair 2018

The goal of our work was to determine the principal mechanisms that provide the difference in visual perception of two marine species that live on different depths: T. Pacificus and O. Vulgaris. In nature, visual perception of species that live deeper is shifted towards the blue region. This is related to the fact that red, orange and yellow light is absorbed more strongly by water than the blue light. On the other hand, the visual perception spectrum of an animal is determined by the absorption spectrum of the "light sensor" located in rods and cones of its eye retina. These ...


Study Of The Visual Adaptation Mechanism In Marine Species With The Change Of Habitation Depth., Demid Osipov, Daniil Moshnikov 2018 Physical-Technical High School

Study Of The Visual Adaptation Mechanism In Marine Species With The Change Of Habitation Depth., Demid Osipov, Daniil Moshnikov

The International Student Science Fair 2018

The goal of our work was to determine the principal mechanisms that provide the difference in visual perception of two marine species that live on different depths: T. Pacificus and O. Vulgaris. In nature, visual perception of species that live deeper is shifted towards the blue region. This is related to the fact that red, orange and yellow light is absorbed more strongly by water than the blue light. On the other hand, the visual perception spectrum of an animal is determined by the absorption spectrum of the "light sensor" located in rods and cones of its eye retina. These ...


Statistical Biophysics Blog: Recovering From Bootstrap Intoxication, Daniel M. Zuckerman 2018 Oregon Health & Science University

Statistical Biophysics Blog: Recovering From Bootstrap Intoxication, Daniel M. Zuckerman

Scholar Archive

When analyzing statistical uncertainty for large-variance data sets with small sample sizes, the 'bootstrap' method must viewed with great caution.


Molecular Dynamics Simulation Of The Solid-Liquid Interface Migration In Terbium, Mikhail I. Mendelev, Feng Zhang, H. Song, Yang Sun, Cai-Zhuang Wang, Kai-Ming Ho 2018 Ames Laboratory

Molecular Dynamics Simulation Of The Solid-Liquid Interface Migration In Terbium, Mikhail I. Mendelev, Feng Zhang, H. Song, Yang Sun, Cai-Zhuang Wang, Kai-Ming Ho

Ames Laboratory Accepted Manuscripts

We developed a Tb embedded atom method potential which properly reproduces the liquid structure obtained from the ab initio molecular dynamics simulation, the hexagonal close packed (hcp)-body-centered cubic (bcc) phase transformation, and melting temperatures. At least three crystal phases [hcp, face-centered cubic (fcc), and bcc] described by this potential can coexist with the liquid phase. Thus, the developed potential provides an excellent test bed for studies of the completive phase nucleation and growth in a single component system. The molecular dynamics simulation showed that all crystal phases can grow from the liquid phase close to their melting temperatures. However ...


Advancing Raman Microspectroscopy For Cellular And Subcellular Analysis: Towards In Vitro High Content Spectralomic Analysis, Hugh Byrne, Franck Bonnier, Alan Casey, Marcus Maher, Jennifer McIntyre, Esen Efeoglu, Zeineb Farhane 2018 Technological University Dublin

Advancing Raman Microspectroscopy For Cellular And Subcellular Analysis: Towards In Vitro High Content Spectralomic Analysis, Hugh Byrne, Franck Bonnier, Alan Casey, Marcus Maher, Jennifer Mcintyre, Esen Efeoglu, Zeineb Farhane

Articles

In the confocal mode, Raman microspectroscopy can profile the biochemical content of biological cells at a subcellular level, and any changes to it by exogenous agents, such as therapeutic drugs or toxicants. As an exploration of the potential of the technique as a high content, label free analysis technique, this report reviews work to monitor the spectroscopic signatures associated with the uptake and response pathways of commercial chemotherapeutic agents and polymeric nanoparticles by human lung cells. It is demonstrated that the signatures are reproducible and characteristic of the cellular event, and can be used, for example, to identify the mode ...


Multicomponent Analysis Using A Confocal Raman Microscope, Zhengyuan Tang, Sinead J. Barton, Thomas E. Ward, John P. Lowry, Michelle M. Doran, Hugh Byrne, Bryan M. Hennelly 2018 NUI Maynooth

Multicomponent Analysis Using A Confocal Raman Microscope, Zhengyuan Tang, Sinead J. Barton, Thomas E. Ward, John P. Lowry, Michelle M. Doran, Hugh Byrne, Bryan M. Hennelly

Articles

Measuring the concentration of multiple chemical components in a low volume aqueous mixture by Raman spectroscopy has received significant interest in the literature. All of the contributions to date focus on the design of optical systems that facilitate the recording of spectra with high signal-to-noise ratio, by collecting as many Raman scattered photons as possible. In this study, the confocal Raman microscope set-up is investigated for multicomponent analysis. Partial Least Squares Regression is used to quantify physiologically relevant aqueous mixtures of glucose, lactic acid, and urea. The predicted error is 17.81 mg/dL for glucose, 10.6 mg/dL ...


Elucidating The Action Of A Regulatory Lipid Ligand Via Molecular Simulation: Cholesterol Swarms And The Inwardly Rectifying Potassium Channel, Belinda Akpa, Nicolas Barbera, Irena Levitan 2018 North Carolina State University

Elucidating The Action Of A Regulatory Lipid Ligand Via Molecular Simulation: Cholesterol Swarms And The Inwardly Rectifying Potassium Channel, Belinda Akpa, Nicolas Barbera, Irena Levitan

Biology and Medicine Through Mathematics Conference

No abstract provided.


Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song 2018 University of Ruhuna

Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song

Chemistry Publications

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory ...


Spectroscopy And Formation Of Lanthanum-Hydrocarbon Radicals Formed By Association And Carbon-Carbon Bond Cleavage Of Isoprene, Wenjin Cao, Dilkrushi Hewage, Dong-Sheng Yang 2018 University of Kentucky

Spectroscopy And Formation Of Lanthanum-Hydrocarbon Radicals Formed By Association And Carbon-Carbon Bond Cleavage Of Isoprene, Wenjin Cao, Dilkrushi Hewage, Dong-Sheng Yang

Chemistry Faculty Publications

La atom reaction with isoprene is carried out in a laser-vaporization molecular beam source. The reaction yields an adduct as the major product and C—C cleaved and dehydrogenated species as the minor ones. La(C5H8), La(C2H2), and La(C3H4) are characterized with mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical computations. The MATI spectra of all three species exhibit a strong origin band and several weak vibronic bands corresponding to La-ligand stretch and ligand-based bend excitations. La(C5H8) is a five-membered metallacycle, whereas La(C2 ...


Collective Gradient Sensing In Fish Schools, James G. Puckett, Aawaz R. Pokhrel, Julia A. Giannini 2018 Gettysburg College

Collective Gradient Sensing In Fish Schools, James G. Puckett, Aawaz R. Pokhrel, Julia A. Giannini

Physics and Astronomy Faculty Publications

Throughout the animal kingdom, animals frequently benefit from living in groups. Models of collective behaviour show that simple local interactions are sufficient to generate group morphologies found in nature (swarms, flocks and mills). However, individuals also interact with the complex noisy environment in which they live. In this work, we experimentally investigate the group performance in navigating a noisy light gradient of two unrelated freshwater species: golden shiners (Notemigonuscrysoleucas) and rummy nose tetra (Hemigrammus bleheri). We find that tetras outperform shiners due to their innate individual ability to sense the environmental gradient. Using numerical simulations, we examine how group performance ...


Local Structure Orders And Glass Forming Ability Of Ni-Nb Liquids, T. Q. Wen, Y. Zhang, Cai-Zhuang Wang, N. Wang, Kai-Ming Ho, Matthew J. Kramer 2018 Ames Laboratory and Northwestern Polytechnical University

Local Structure Orders And Glass Forming Ability Of Ni-Nb Liquids, T. Q. Wen, Y. Zhang, Cai-Zhuang Wang, N. Wang, Kai-Ming Ho, Matthew J. Kramer

Ames Laboratory Accepted Manuscripts

Ab initio molecular dynamics simulations were performed to study the atomistic structures of Ni48Nb52, Ni59.5Nb40.5 and Ni75Nb25 liquids near their melting temperatures. It is found that the total coordination number only changes slightly across the compositions. However, there is significant difference in the chemical ordering. The Cluster Alignment method was used to identify the dominant local structure motifs. It is found that distorted and perfect icosahedral clusters are the most popular motifs around Ni atoms, while Z14, Z15, and Z16 Frank-Kasper polyhedra are dominant around Nb atoms. Among the three compositions, the eutectic composition (Ni59.5Nb40.5) has ...


Sex Differences In Lower Limb Biomechanics During A Single-Leg Cut With Body Borne Load, AuraLea Carylon Fain 2018 Boise State University

Sex Differences In Lower Limb Biomechanics During A Single-Leg Cut With Body Borne Load, Auralea Carylon Fain

Boise State University Theses and Dissertations

Introduction: Musculoskeletal injuries are ever-increasing in military personnel, particularly females. These musculoskeletal injuries are attributed to adaptations in lower limb biomechanics while performing routine military tasks, such as a single-leg cut, with the addition of body borne load. However, it is unknown if females and males exhibit similar lower limb biomechanics with the addition of body borne load during these tasks. This study sought to compare the lower limb biomechanical adaptations exhibited by females and males performing a single-leg cut with body borne load. Methods: Eleven females and 17 males had lower limb biomechanics quantified during a single-leg cut with ...


Raman Spectral Analysis For Rapid Screening Of Dengue Infection, Tahir Mahmood, Haq Nawaz, A. Ditta, M.I. Majeed, M.A. Hanif, N. Rashid, H.N. Bhatti, H.F. Nargis, M. Saleem, Franck Bonnier, Hugh Byrne 2018 Department of Chemistry, University of Agriculture, Faisalabad, Pakistan.

Raman Spectral Analysis For Rapid Screening Of Dengue Infection, Tahir Mahmood, Haq Nawaz, A. Ditta, M.I. Majeed, M.A. Hanif, N. Rashid, H.N. Bhatti, H.F. Nargis, M. Saleem, Franck Bonnier, Hugh Byrne

Articles

Infection with the dengue virus is currently clinically detected according to different biomarkers in human blood plasma, commonly measured by enzyme linked immunosorbent assays, including non-structural proteins (Ns1), immunoglobulin M (IgM) and immunoglobulin G (IgG). However, there is little or no mutual correlation between the biomarkers, as demonstrated in this study by a comparison of their levels in samples from 17 patients. As an alternative, the label free, rapid screening technique, Raman spectroscopy has been used for the characterisation/diagnosis of healthy and dengue infected human blood plasma samples. In dengue positive samples, changes in specific Raman spectral bands associated ...


Pregnancy Induced Alterations Of Reproductive Tract Collagen And Elastin In A Murine Model, Basant K. Dhital 2018 The Graduate Center, City University of New York

Pregnancy Induced Alterations Of Reproductive Tract Collagen And Elastin In A Murine Model, Basant K. Dhital

All Dissertations, Theses, and Capstone Projects

This thesis reports on structural and dynamical modifications of reproductive tract elastin and collagen as a function of parity. Pelvic floor dysfunction, including pelvic organ prolapse (POP) is a major concern affecting female health worldwide, leading to surgeries costing billions of dollars annually. Collagen, elastic fibers, and proteoglycans are major extracellular matrix (ECM) components found in connective tissues. Vaginal child birth, advancing age, and disruption or dysfunction of connective tissue are major risk factors of POP. In the female reproductive tract, the assembly of elastic fibers is crucial for the pelvic floor support. Any disturbance in the synthesis, assembly, and ...


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