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Van der Waals

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https://www.readbyqxmd.com/read/27911256/a-residue-located-at-the-junction-of-the-head-and-stalk-regions-of-measles-virus-fusion-protein-regulates-membrane-fusion-by-controlling-conformational-stability
#1
Yuto Satoh, Saeka Yonemori, Mitsuhiro Hirose, Hiroko Shogaki, Hiroshi Wakimoto, Yoshinori Kitagawa, Bin Gotoh, Tsuyoshi Shirai, Ken-Ichi Takahashi, Masae Itoh
The fusion (F) protein of measles virus (MV) performs refolding from the thermodynamically metastable prefusion form to the highly stable postfusion form via an activated unstable intermediate stage, to induce membrane fusion. Some amino acids involved in the fusion regulation cluster in the heptad repeat B (HR-B) domain of the stalk region, among which substitution of residue 465 by various amino acids revealed that fusion activity correlates well with its side chain length from the Cα (p<0.01) and van der Waals volume (p<0...
December 1, 2016: Journal of General Virology
https://www.readbyqxmd.com/read/27908712/potential-of-lignin-from-canna-edulis-ker-residue-in-the-inhibition-of-%C3%AE-d-glucosidase-kinetics-and-interaction-mechanism-merging-with-docking-simulation
#2
Fan Xie, Shengxiang Gong, Wei Zhang, Jinhong Wu, Zhengwu Wang
In this study, we extracted lignin from Canna edulis ker residue. Its chemical structure, inhibitory activity on α-D-glucosidase, and kinetics as well as interaction mechanism was investigated by using spectrum analysis and docking simulation. The isolated lignin was composed by guaiacyl and syringal units, and exhibited stronger inhibition on α-D-glucosidase than acarbose with the half maximal inhibitory concentration at 5.3±0.3mM. It was a non-competitive inhibitior with Km and Ki values of 0.53±0.02mM and 0...
November 28, 2016: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/27908139/time-dependent-density-functional-theory-for-the-charging-kinetics-of-electric-double-layer-containing-room-temperature-ionic-liquids
#3
Cheng Lian, Shuangliang Zhao, Honglai Liu, Jianzhong Wu
Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27908123/spooky-correlations-and-unusual-van-der-waals-forces-between-gapless-and-near-gapless-molecules
#4
John F Dobson, Andreas Savin, János G Ángyán, Ru-Fen Liu
We consider the zero-temperature van der Waals (vdW) interaction between two molecules, each of which has a zero or near-zero electronic gap between a ground state and the first excited state, using a toy model molecule (equilateral H3) as an example. We show that the van der Waals energy between two ground state molecules falls off as D(-3) instead of the usual D(-6) dependence, when the molecules are separated by distance D. We show that this is caused by a perfect "spooky" correlation between the two fluctuating electric dipoles...
November 28, 2016: Journal of Chemical Physics
https://www.readbyqxmd.com/read/27906405/study-of-graphene-plasmons-in-graphene-mos2-heterostructures-for-optoelectronic-integrated-devices
#5
Ruina Liu, Baoxin Liao, Xiangdong Guo, Debo Hu, Hai Hu, Luojun Du, Hua Yu, Guangyu Zhang, Xiaoxia Yang, Qing Dai
The performance of electronic circuits is becoming limited by on-chip digital information transmission. Graphene plasmons with ultra-high confinement and low damping rates offer an effective solution to this problem as they allow for the implementation of optical interconnects. However, direct contact with the semiconductor always deteriorates the plasmonic properties due to large damping of the plasmon in the semiconductor. Here, we studied graphene plasmons in heterostructures of graphene and monolayer MoS2 which represents a promising semiconductor for next-generation electronic devices...
December 1, 2016: Nanoscale
https://www.readbyqxmd.com/read/27906398/cooperation-and-competition-between-halogen-bonding-and-van-der-waals-forces-in-supramolecular-engineering-at-the-aliphatic-hydrocarbon-graphite-interface-position-and-number-of-bromine-group-effects
#6
Bao Zha, Meiqiu Dong, Xinrui Miao, Shan Peng, Yican Wu, Kai Miao, Yi Hu, Wenli Deng
Herein, the photophysical properties of two π-conjugated thienophenanthrene derivatives (6,9- and 5,10-DBTD) are reported. Their self-assembled monolayers in aliphatic hydrocarbon solvents under different concentrations were investigated by scanning tunneling microscopy on a graphite surface. The STM results revealed that the self-assembled structures of the two geometrical isomers exhibited absolutely different behaviors. At the aliphatic solvent/graphite interface, 6,9-DBTD produced almost a single stable coassembled linear structure, except for that with n-tridecane as the solvent...
December 1, 2016: Nanoscale
https://www.readbyqxmd.com/read/27905567/physical-characterization-and-antioxidant-activity-of-thymol-solubilized-tween-80-micelles
#7
Ling-Li Deng, Maierhaba Taxipalati, Fei Que, Hui Zhang
Attempts were made to solubilize thymol in Tween 80 micelle to study the solubilization mechanism of thymol and the effect of solubilization on its antioxidant activity. The maximum solubilized concentration of thymol in a 2.0% (w/v) Tween 80 micelle solution is 0.2 wt%. There was no significant difference in Z-average diameter between the empty micelles and thymol solubilized micelles. (1)H NMR spectra indicated that 3-H and 4-H on the benzene ring of thymol interacted with the ester group between the hydrophilic head group and the hydrophobic tail group of Tween 80 by Van der Waals' force...
December 1, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27905318/polymer-particles-filled-with-multiple-colloidal-silica-via-in-situ-sol-gel-process-and-their-thermal-property
#8
Hongsik Byun, Jiayun Hu, Phakkhananan Pakawanit, Laongnuan Srisombat, Jun-Hyun Kim
The in situ formation of dielectric silica (SiO2) particles was carried out in the presence of temperature-responsive poly(N-isopropylacrylamide) particles. Unlike the typical sol-gel method used to prepare various SiO2 particles, the highly uniform growth of SiO2 particles was achieved within the cross-linked polymer particles (i.e., the polymer particles were filled with the SiO2 particles) simply by utilizing interfacial interactions, including the van der Waals attractive force and hydrogen bonding in nanoscale environments...
December 1, 2016: Nanotechnology
https://www.readbyqxmd.com/read/27905309/an-impressive-response-to-pazopanib-in-a-patient-with-metastatic-endometrial-carcinoma
#9
M J van der Steen, Y R P de Waal, A Westermann, B Tops, W Leenders, P B Ottevanger
The incidence of endometrial carcinoma is rising and the patients with distant metastases have a poor prognosis, especially when progression of disease occurs after systemic treatment with hormonal therapy or chemotherapy. Pazopanib, a multi-targeted inhibitor of several oncogenic receptor tyrosine kinases, has been investigated in patients with chemotherapy-resistant endometrial carcinoma or patients for whom chemotherapy is contraindicated. In this report we will describe a spectacular response to pazopanib in a patient with recurrent metastatic endometrial carcinoma...
November 2016: Netherlands Journal of Medicine
https://www.readbyqxmd.com/read/27900730/understanding-the-interactions-of-high-mobility-group-of-protein-domain-b1-with-dna-adducts-generated-by-platinum-anticancer-molecules-using-in-silico-approaches
#10
Gauri Misra, Shipra Gupta, Neetu Jabalia
Platinum coordination compounds having cis geometry are frequently prescribed for various types of cancers. Protein dysregulation is one of the major factors contributing towards cancer metastasis. Head and neck squamous cell carcinoma (HNSCC) is one of the cancers where platinum-based compounds are used either alone or in combination with radiation as therapy. The underlying interactions of these compounds with both DNA and proteins are crucial for the drug response. The compounds forms DNA adducts which are recognized by conserved, non-chromosomal high-mobility group box 1 (HMGB1) proteins...
November 30, 2016: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/27900720/effect-of-forestry-waste-biochars-on-adsorption-of-pb-ii-and-antibiotic-florfenicol-in-red-soil
#11
Canlan Jiang, Hao Cai, Lulu Chen, Liwei Chen, Tianming Cai
Biochars derived from Pinus massoniana and Cunninghamia lanceolata trunks (abbreviated as PB and CB, respectively) were used to investigate their potential capabilities to improve lead (Pb(II)) and antibiotic florfenicol (FLO) immobilization in soil. Results shows that, after incubation for 60 days, the maximum adsorption capacities (Q m ) of biochar-treated soils (soil-PB and soil-CB) for Pb(II) was increased by 27 and 14 %, respectively, compared with pristine soil sample. In the case of FLO, however, the Q m of biochar-treated soils were enhanced by 266 and 206 % for soil-PB and soil-CB, respectively...
November 30, 2016: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/27897278/separation-of-water-ethanol-solutions-with-carbon-nanotubes-and-electric-fields
#12
Winarto, Daisuke Takaiwa, Eiji Yamamoto, Kenji Yasuoka
Bioethanol has been used as an alternative energy source for transportation vehicles to reduce the use of fossil fuels. The separation of water-ethanol solutions from fermentation processes is still an important issue in the production of anhydrous ethanol. Using molecular dynamics simulations, we investigate the effect of axial electric fields on the separation of water-ethanol solutions with carbon nanotubes (CNTs). In the absence of an electric field, CNT-ethanol van der Waals interactions allow ethanol to fill the CNTs in preference to water, i...
November 29, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27897210/fabrication-of-ws2-gan-p-n-junction-by-wafer-scale-ws2-thin-film-transfer
#13
Yang Yu, Patrick W K Fong, Shifeng Wang, Charles Surya
High quality wafer-scale free-standing WS2 grown by van der Waals rheotaxy (vdWR) using Ni as a texture promoting layer is reported. The microstructure of vdWR grown WS2 was significantly modified from mixture of crystallites with their c-axes both parallel to (type I) and perpendicular to (type II) the substrate to large type II crystallites. Wafer-scale transfer of vdWR grown WS2 onto different substrates by an etching-free technique was demonstrated for the first time that utilized the hydrophobic property of WS2 and hydrophilic property of sapphire...
November 29, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27897180/quantifying-electronic-band-interactions-in-van-der-waals-materials-using-angle-resolved-reflected-electron-spectroscopy
#14
Johannes Jobst, Alexander J H van der Torren, Eugene E Krasovskii, Jesse Balgley, Cory R Dean, Rudolf M Tromp, Sense Jan van der Molen
High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy...
November 29, 2016: Nature Communications
https://www.readbyqxmd.com/read/27897138/a-predictive-model-of-the-tensile-strength-of-twisted-carbon-nanotube-yarns
#15
Seung-Yeol Jeon, Jinhyeok Jang, Bon-Woong Koo, Young-Woon Kim, Woong-Ryeol Yu
Due to the outstanding mechanical properties of individual carbon nanotubes (CNTs) at the nanoscale, CNT yarns are expected to demonstrate high strength at the macroscale. In this study, a predictable model was developed to predict the tensile strength of twisted CNT yarns. First, the failure mechanism of twisted CNT yarns was investigated using in situ tensile tests and ex situ observations. It was revealed that CNT bundles, which are groups of CNTs that are tightly bound together, formed during tensile loading, leaving some voids around the bundles...
November 29, 2016: Nanotechnology
https://www.readbyqxmd.com/read/27897092/an-investigation-on-intermolecular-interaction-between-bis-indolyl-methane-and-hsa-and-bsa-using-multi-technique-methods
#16
Hamid Dezhampanah, Roghaye Firouzi
Bis(indolyl)methane (BIM) as one of the main active components of anticancer and antibacterial drugs is applied in medicinal and extensive area of chemistry. In this research interaction of human and bovine serum albumins, as drug carriers with BIM was investigated using spectroscopy methods and molecular modeling study. The fluorescence quenching measurements at the rage of 293 to 310 K revealed that the quenching mechanisms for human and bovine serum albumins are static and dynamic processes, respectively...
November 29, 2016: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/27894824/inhibitory-effect-of-phloretin-on-%C3%AE-glucosidase-kinetics-interaction-mechanism-and-molecular-docking
#17
Lin Han, Chun Fang, Ruixue Zhu, Qiang Peng, Ding Li, Min Wang
As the aglycone of phloridzin, phloretin belongs to dihydrochalcone with antioxidant, anti-inflammatory and antimicrobial activities. In this study, multispectroscopic techniques and molecular docking analysis were used to investigate the inhibitory activity and mechanisms of phloretin on α-glucosidase. The results showed that phloretin reversibly inhibited α-glucosidase in a mixed-type manner and the value of IC50 was 31.26μg·L(-1). The intrinsic fluorescence of α-glucosidase was quenched by the interactions with phloretin through a static quenching mechanism and spontaneously formed phloretin-α-glucosidase complex by the driving forces of van der Waals force and hydrogen bond...
November 25, 2016: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/27892462/unraveling-the-planar-globular-transition-in-gold-nanoclusters-through-evolutionary-search
#18
Alper Kinaci, Badri Narayanan, Fatih G Sen, Michael J Davis, Stephen K Gray, Subramanian K R S Sankaranarayanan, Maria K Y Chan
Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and of fundamental scientific interest owing to planar to globular structural transformation at an anomalously high number of atoms i.e. in the range 12-14. The nature and causes of this transition remain a mystery. In order to unravel this conundrum, high throughput density functional theory (DFT) calculations, coupled with a global structural optimization scheme based on a modified genetic algorithm (GA) are conducted. More than 20,000 Au12, Au13, and Au14 nanoclusters are evaluated...
November 28, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27891677/staurosporine-scaffold-based-rational-discovery-of-the-wild-type-sparing-reversible-inhibitors-of-egfr-t790m-gatekeeper-mutant-in-lung-cancer-with-analog-sensitive-kinase-technology
#19
Xiaoyun Song, Xingcai Liu, Xi Ding
The human epidermal growth factor receptor (EGFR) has been established as an attractive target for lung cancer therapy. However, an acquired EGFR T790M gatekeeper mutation is frequently observed in patients treated with first-line anticancer agents such as gefitinib and erlotinib to cause drug resistance, largely limiting the application of small-molecule kinase inhibitors in EGFR-targeted chemotherapy. Previously, the reversible pan-kinase inhibitor staurosporine and its several analogs such as Gö6976 and K252a have been reported to selectively inhibit the EGFR T790M mutant (EGFR(T790M) ) over wild-type kinase (EGFR(WT) ), suggesting that the staurosporine scaffold is potentially to develop the wild-type sparing reversible inhibitors of EGFR(T790M) ...
November 28, 2016: Journal of Molecular Recognition: JMR
https://www.readbyqxmd.com/read/27888780/investigations-of-the-rg-brcl-rg-he-ne-ar-kr-xe-binary-van-der-waals-complexes-ab-initio-intermolecular-potential-energy-surfaces-vibrational-states-and-predicted-pure-rotational-transition-frequencies
#20
Song Li, Rui Zheng, Shan-Jun Chen, Yan Chen, Peng Chen
The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration...
November 17, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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