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https://www.readbyqxmd.com/read/28535536/losartan-preserves-erectile-function-by-suppression-of-apoptosis-and-fibrosis-of-corpus-cavernosum-and-corporal-veno-occlusive-dysfunction-in-diabetic-rats
#1
Wen Ji Li, Mingxi Xu, Meng Gu, Da-Chao Zheng, Jianhua Guo, Zhikang Cai, Zhong Wang
BACKGROUND/AIMS: Transforming growth factor-β1 (TGF-β1) plays important roles in penile corporal fibrosis and veno-occlusive dysfunction (CVOD). Angiotensin II (Ang II) is critically involved in erectile dysfunction, and blocking of Ang II is more important than inhibition of TGF-β in non-penile tissue fibrosis. However, the role of Ang II in corporal fbrosis and CVOD in a diabetic condition has not been investigated. METHODS: Diabetic rats were treated with sildenafil or losartan (an Ang II antagonist) alone or in combination...
May 25, 2017: Cellular Physiology and Biochemistry
https://www.readbyqxmd.com/read/28535412/selective-separation-and-determination-of-glucocorticoids-in-cosmetics-using-dual-template-magnetic-molecularly-imprinted-polymers-and-hplc
#2
Min Liu, Xiaoyan Li, Junjie Li, Zongyuan Wu, Fang Wang, Li Liu, Xuecai Tan, Fuhou Lei
Molecularly imprinting polymers (MIPs) are typically prepared using a single template molecule, which allows selective separation and enrichment of only one target analyte. It is not suitable for determination of complex real samples containing multiple analytes. In order to expand the practical application of imprinted polymers, novel dual-template magnetic molecularly imprinted polymers (MMIPs) were synthesized by surface polymerization using hydrocortisone and dexamethasone as the dual-template molecules in this study...
May 17, 2017: Journal of Colloid and Interface Science
https://www.readbyqxmd.com/read/28535343/tuning-adsorption-duration-to-control-the-diffusion-of-a-nanoparticle-in-adsorbing-polymers
#3
Xuezheng Cao, Holger Merlitz, Chen-Xu Wu
Controlling the nanoparticle (NP) diffusion in polymers is a prerequisite to obtain polymer nanocomposites (PNCs) with desired dynamical and rheological properties, and to achieve targeted delivery of nanomedicine in biological systems. Here we determinate the suppression mechanism of direct NP-polymer attraction to hamper the NP mobility in adsorbing polymers, and then quantify the dependence of the effective viscosity \eta_{eff} felt by the NP on the adsorption duration \tau_{ads} of polymers on the NP, using scaling theory analysis and molecular dynamics (MD) simulations...
May 23, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28535342/diffusion-under-confinement-hydrodynamic-finite-size-effects-in-simulation
#4
Pauline Simonnin, Benoit Noetinger, Carlos Nieto Draghi, Virginie Marry, Benjamin Rotenberg
We investigate finite-size effects on diffusion in confined fluids using molecular dynamics simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid in slit pores without slip at the interface and show that the use of periodic boundary conditions in the directions along the surfaces results in dramatic finite-size effects, in addition to that of the physically relevant confining length. As in the simulation of bulk fluids, these effects arise from spurious hydrodynamic interactions between periodic images and from the constraint of total momentum conservation...
May 23, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28535199/genotype-phenotype-correlation-in-patients-with-isovaleric-acidemia-comparative-structural-modelling-and-computational-analysis-of-novel-variants
#5
Osama K Zaki, George Priya Doss C, Salsabil A Ali, Ghadeer G Murad, Shaima A Elashi, Maryam Sa Ebnou, D Thirumal Kumar, Ola Khalifa, Radwa Gamal, Heba S A El Abd, Bilal N Nasr, Hatem Zayed
Isovaleric acidemia (IVA) is an autosomal recessive inborn error of leucine metabolism. It is caused by a deficiency in the mitochondrial isovaleryl-CoA dehydrogenase (IVD) enzyme. In this study, we investigated eight patients with IVA. The patients diagnoses were confirmed by urinary organic acid analysis and the blood C5-Carnitine value. A molecular genetic analysis of the IVD gene revealed nine different variants: five were missense variants (c.1193G>A; p. R398Q, c.1207T>A; p. Y403N, c.872C>T; p...
May 23, 2017: Human Molecular Genetics
https://www.readbyqxmd.com/read/28535051/structural-properties-of-nonionic-monorhamnolipid-aggregates-in-water-studied-by-classical-molecular-dynamics-simulations
#6
Elango Munusamy, Charles M Luft, Jeanne E Pemberton, Steven D Schwartz
Molecular dynamics simulations were carried out to investigate the structure and stabilizing factors of aggregates of the nonionic form of the most common congener of monorhamnolipids, α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate (Rha- C10-C10), in water. Aggregates of size ranging from 5 monomers to 810 monomers were observed in the simulation forming spherical and ellipsoidal structures, a torus like structure and a unilamellar vesicle. The effects of hydrophobic chain conformation and alignment in the aggregate, role of H-bonds between monomer...
May 23, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28534912/prediction-on-the-light-assisted-exfoliation-of-multilayered-arsenene-by-the-photo-isomerization-of-azobenzene
#7
Jun Zhao, Chunyan Liu, Wanlin Guo, Jing Ma
The exfoliation of gray arsenic into single- or few-layered arsenene is a challenge of utmost importance. We propose here that the conformational change in the photo-isomerization of azobenzene-based photochromes might be used to promote the exfoliation of multilayered arsenene. Our density functional theory calculations show that the trans-to-cis conformational change can lead to an increase of the adjacent interlayer distance of arsenene from 6.59 Å to 11.07 Å. Starting from the transition state, the azobenzene molecule can be isomerized into the more stable trans form based on further ab initio molecular dynamics simulations...
May 23, 2017: Nanoscale
https://www.readbyqxmd.com/read/28534738/optocontrol-of-glutamate-receptor-activity-by-single-side-chain-photoisomerization
#8
Viktoria Klippenstein, Christian Hoppmann, Shixin Ye, Lei Wang, Pierre Paoletti
Engineering light-sensitivity into proteins has wide ranging applications in molecular studies and neuroscience. Commonly used tethered photoswitchable ligands, however, require solvent-accessible protein labeling, face structural constrains, and are bulky. Here, we designed a set of optocontrollable NMDA receptors by directly incorporating single photoswitchable amino acids (PSAAs) providing genetic encodability, reversibility, and site tolerance. We identified several positions within the multi-domain receptor endowing robust photomodulation...
May 23, 2017: ELife
https://www.readbyqxmd.com/read/28534628/exafs-ab-initio-molecular-dynamics-and-nicis-spectroscopy-studies-on-an-organic-dye-model-at-the-dye-sensitized-solar-cell-photoelectrode-interface
#9
Peng Liu, Viktor Johansson, Herri Trilaksana, Jan Rosdahl, Gunther G Andersson, Lars Kloo
The organization of dye molecules in the dye layer adsorbed on the semiconductor substrate in dye-sensitized solar cell has been studied using a combination of theoretical methods and experimental techniques. The model system is based on the simple D--A dye L0, which has been chemically modified to replace the acceptor group -CN by -Br (L0Br) in order to offer better X-ray contrast. Experimental EXAFS data based on the Br K-edge backscattering show no obvious difference between dye-sensitised titania powder and titania film samples, thus allowing model systems to be based on powder slurrys...
May 23, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28534622/solute-partitioning-in-micelles-combining-molecular-dynamics-simulations-cosmomic-and-experiments
#10
Denitsa Yordanova, Eric Ritter, Thomas Gerlach, Jan-Hendrik Jensen, Irina Smirnova, Sven Jakobtorweihen
The partition equilibria of solutes between micelles and an aqueous phase is a key factor in many applications. Depending on the task, many micelle-solute combinations are possible. Therefore, theoretical methods to predict the partition behavior in micellar systems are needed. Here, two predictive methods are evaluated and compared. First, it is shown how molecular dynamics simulations (MD) with the umbrella sampling method can be used to calculate free energy profiles in micellar systems. The second applied method is an extension of the COSMO-RS theory to anisotropic systems termed COSMOmic...
May 23, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28534615/origins-of-water-molecules-in-the-photosystem-ii-crystal-structure
#11
Naoki Sakashita, Hiroshi C Watanabe, Takuya Ikeda, Keisuke Saito, Hiroshi Ishikita
The cyanobacterial photosystem II (PSII) crystal structure includes more than 1300 water molecules in each monomer unit; however, their precise roles in water oxidation are unclear. To understand the origins of water molecules in the PSII crystal structure, the accessibility of bulk water molecules to channel inner spaces in PSII was investigated using the water-removed PSII structure and molecular dynamics (MD) simulations. The inner space of the channel that proceeds toward the D1-Glu65/D2-Glu312 pair (E65/E312 channel) was entirely filled with water molecules from the bulk region...
May 23, 2017: Biochemistry
https://www.readbyqxmd.com/read/28534408/modulation-of-the-conformational-dynamics-of-apo-adenylate-kinase-through-a-%C3%AF-cation-interaction
#12
Ritaban Halder, Rabindra Nath Manna, Sandipan Chakraborty, Biman Jana
Large scale conformational transition from open to closed state of adenylate kinase (ADK) is essential for its catalytic cycle. Apo-ADK undergoes conformational transition in such a way that closely resembles open to closed conformational transition. Here, equilibrium simulations, free energy simulations, QM/MM calculations in combination with several bioinformatics approaches have been used to explore the molecular origin of this conformational transition in apo-ADK. Apart from its conventional open state, E...
May 23, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28534194/assessing-protein-ligand-binding-modes-with-computational-tools-the-case-of-pde4b
#13
Gülşah Çifci, Viktorya Aviyente, E Demet Akten, Gerald Monard
In a first step in the discovery of novel potent inhibitor structures for the PDE4B family with limited side effects, we present a protocol to rank newly designed molecules through the estimation of their IC[Formula: see text] values. Our protocol is based on reproducing the linear relationship between the logarithm of experimental IC[Formula: see text] values [[Formula: see text](IC[Formula: see text])] and their calculated binding free energies ([Formula: see text]). From 13 known PDE4B inhibitors, we show here that (1) binding free energies obtained after a docking process by AutoDock are not accurate enough to reproduce this linear relationship; (2) MM-GB/SA post-processing of molecular dynamics (MD) trajectories of the top ranked AutoDock pose improves the linear relationship; (3) by taking into account all representative structures obtained by AutoDock and by averaging MM-GB/SA computations on a series of 40 independent MD trajectories, a linear relationship between [Formula: see text](IC[Formula: see text]) and the lowest [Formula: see text] is achieved with [Formula: see text]...
May 22, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28534083/synthetic-alpha-synuclein-fibrils-cause-mitochondrial-impairment-and-selective-dopamine-neurodegeneration-in-part-via-inos-mediated-nitric-oxide-production
#14
Victor Tapias, Xiaoping Hu, Kelvin C Luk, Laurie H Sanders, Virginia M Lee, J Timothy Greenamyre
Intracellular accumulation of α-synuclein (α-syn) are hallmarks of synucleinopathies, including Parkinson's disease (PD). Exogenous addition of preformed α-syn fibrils (PFFs) into primary hippocampal neurons induced α-syn aggregation and accumulation. Likewise, intrastriatal inoculation of PFFs into mice and non-human primates generates Lewy bodies and Lewy neurites associated with PD-like neurodegeneration. Herein, we investigate the putative effects of synthetic human PFFs on cultured rat ventral midbrain dopamine (DA) neurons...
May 22, 2017: Cellular and Molecular Life Sciences: CMLS
https://www.readbyqxmd.com/read/28533982/lid-opening-and-conformational-stability-of-t1-lipase-is-mediated-by-increasing-chain-length-polar-solvents
#15
Jonathan Maiangwa, Mohd Shukuri Mohamad Ali, Abu Bakar Salleh, Raja Noor Zaliha Raja Abd Rahman, Yahaya M Normi, Fairolniza Mohd Shariff, Thean Chor Leow
The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further application of proteins. In the present study, molecular dynamics (MD) of a thermostable Geobacillus zalihae T1 lipase was performed in different chain length polar organic solvents (methanol, ethanol, propanol, butanol, and pentanol) and water mixture systems to a concentration of 50%...
2017: PeerJ
https://www.readbyqxmd.com/read/28533780/innate-immune-function-of-mitochondrial-metabolism
#16
REVIEW
David Sancho, Michel Enamorado, Johan Garaude
Sensing of microbe-associated molecular patterns or danger signals by innate immune receptors drives a complex exchange of information. Innate receptor signaling not only triggers transcriptional events but also induces profound changes in metabolic fluxes, redox balance, and metabolite abundance thereby influencing immune cell function. Mitochondria are at the core of metabolic adaptation to the changing environment. The close interaction between mitochondrial metabolism and immune signaling has emerged as a central regulator of innate sensing...
2017: Frontiers in Immunology
https://www.readbyqxmd.com/read/28533770/from-vineyard-soil-to-wine-fermentation-microbiome-approximations-to-explain-the-terroir-concept
#17
REVIEW
Ignacio Belda, Iratxe Zarraonaindia, Matthew Perisin, Antonio Palacios, Alberto Acedo
Wine originally emerged as a serendipitous mix of chemistry and biology, where microorganisms played a decisive role. From these ancient fermentations to the current monitored industrial processes, winegrowers and winemakers have been continuously changing their practices according to scientific knowledge and advances. A new enology direction is emerging and aiming to blend the complexity of spontaneous fermentations with industrial safety of monitored fermentations. In this context, wines with distinctive autochthonous peculiarities have a great acceptance among consumers, causing important economic returns...
2017: Frontiers in Microbiology
https://www.readbyqxmd.com/read/28533751/docetaxel-loaded-nanoparticles-assembled-from-%C3%AE-cyclodextrin-calixarene-giant-surfactants-physicochemical-properties-and-cytotoxic-effect-in-prostate-cancer-and-glioblastoma-cells
#18
Laura Gallego-Yerga, Inmaculada Posadas, Cristina de la Torre, Jesús Ruiz-Almansa, Francesco Sansone, Carmen Ortiz Mellet, Alessandro Casnati, José M García Fernández, Valentín Ceña
Giant amphiphiles encompassing a hydrophilic β-cyclodextrin (βCD) component and a hydrophobic calix[4]arene (CA4) module undergo self-assembly in aqueous media to afford core-shell nanospheres or nanocapsules, depending on the nanoprecipitation protocol, with high docetaxel (DTX) loading capacity. The blank and loaded nanoparticles have been fully characterized by dynamic light scattering (DLS), ζ-potential measurements and cryo-transmission electron microscopy (cryo-TEM). The data are compatible with the distribution of the drug between the nanoparticle core and the shell, where it is probably anchored by inclusion of the DTX aromatic moieties in βCD cavities...
2017: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/28533433/changes-in-the-dynamics-of-the-cardiac-troponin-c-molecule-explain-the-effects-of-ca-2-sensitizing-mutations
#19
Charles M Stevens, Kaveh Rayani, Gurpreet Singh, Bairam Lotfalisalmasi, D Peter Tieleman, Glen F Tibbits
Cardiac troponin C (cTnC) is the regulatory protein that initiates cardiac contraction in response to Ca(2+) TnC binding Ca(2+) initiates a cascade of protein-protein interactions that begins with the opening of the N-terminal domain of cTnC, followed by cTnC binding the Troponin I switch peptide (TnISW). We have evaluated, through isothermal titration calorimetry (ITC) and MD simulation, the effect of several clinically relevant mutations (A8V, L29Q, A31S, L48Q, Q50R and C84Y) on the Ca(2+) affinity, structural dynamics, and calculated interaction strengths between cTnC and each of Ca(2+) and TnISW Surprisingly the Ca(2+) affinity measured by ITC was only significantly affected by half of these mutations, with the exceptions of the L48Q, Q50R and C84Y mutants, which had an affinity 10-fold, 3-fold and 3-fold higher than wild-type, respectively...
May 22, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28533393/angular-measurements-of-the-dynein-ring-reveal-a-stepping-mechanism-dependent-on-a-flexible-stalk
#20
Lisa G Lippert, Tali Dadosh, Jodi A Hadden, Vishakha Karnawat, Benjamin T Diroll, Christopher B Murray, Erika L F Holzbaur, Klaus Schulten, Samara L Reck-Peterson, Yale E Goldman
The force-generating mechanism of dynein differs from the force-generating mechanisms of other cytoskeletal motors. To examine the structural dynamics of dynein's stepping mechanism in real time, we used polarized total internal reflection fluorescence microscopy with nanometer accuracy localization to track the orientation and position of single motors. By measuring the polarized emission of individual quantum nanorods coupled to the dynein ring, we determined the angular position of the ring and found that it rotates relative to the microtubule (MT) while walking...
May 22, 2017: Proceedings of the National Academy of Sciences of the United States of America
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