50,614 Works

Development, characterization and toxicological evaluations of phospholipids complexes of curcumin for effective drug delivery in cancer chemotherapy

Renuka Khatik, Pankaj Dwivedi, Ankita Shukla, Pallavi Srivastava, Srikanta Kumar Rath, Sarvesh Kumar Paliwal & Anil Kumar Dwivedi
The purpose of this study was to prepare and characterize the complexes between curcumin (CU) phosphatidylcholine (PC) and hydrogenated soya phosphatidylcholine (HSPC) and to evaluate their anticancer activity. These CU–PC and CU–HSPC complexes (CU–PC-C and CU–HSPC-C) were evaluated for various physical parameters like Fourier transform infrared spectroscopy, melting point, solubility, scanning electron microscopy and the in vitro drug release study. These data confirmed the formation of phospholipids complexes. The in vitro hemolysis study showed that...

DOTAP functionalizing single-walled carbon nanotubes as non-viral vectors for efficient intracellular siRNA delivery

Haixia Li, Yongwei Hao, Ning Wang, Lei Wang, Shasha Jia, Yali Wang, Lijia Yang, Yun Zhang & Zhenzhong Zhang
Context: Functionalized single-walled carbon nanotubes (SWNT) with 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP) were used as novel and more convenient carriers of small interfering RNA (siRNA). Objective: To utilize the unique capability of SWNT to be easily modified by functional groups and readily internalized by mammalian cells to bind, condense, stabilize siRNA and enhance its transfection efficiency. Methods: After SWNT were non-covalently functionalized by cationic DOTAP (SWNT–DOTAP), siRNA interacted with SWNT–DOTAP via static electricity (SWNT–DOTAP/siRNA). Subsequently, the size, zeta...

A novel electrospun membrane based on moxifloxacin hydrochloride/poly(vinyl alcohol)/sodium alginate for antibacterial wound dressings in practical application

Ruoqiu Fu, Chenwen Li, Caiping Yu, Hong Xie, Sanjun Shi, Zhuoheng Li, Qing Wang & Laichun Lu
This study reports on the performance of sodium alginate (SA)/poly(vinyl alcohol) (PVA)/moxifloxacin hydrochloride (MH) nanofibrous membranes (NFM) capable of providing antibacterial agent delivery for wound-dressing applications. The aim of this work was to prepare antibacterial NFM with good permeability properties by employing PVA and SA as carriers. A group of 12% PVA/2% SA solutions blended in various ratios (8:2, 7:3, 6:4, 5:5 and 4:6, v/v) and containing 0.5, 1, 2 or 4 wt% MH were...

Manchester Fly Facility Resources

Man Fly
These resources were made available by the Manchester Fly Facility (see link below)

Early origin and adaptive evolution of the GW182 protein family, the key component of RNA silencing in animals

Andrzej Zielezinski & Wojciech M Karlowski

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Stephan P.A. Sauer, Henrik F. Pitzner-Frydendahl, Mogens Buse, Hans Jørgen Aa. Jensen & Walter Thiel
We present two new modifications of the second-order polarization propagator approximation (SOPPA), SOPPA(SCS-MP2) and SOPPA(SOS-MP2), which employ either spin-component-scaled or scaled opposite-spin MP2 correlation coefficients instead of the regular MP2 coefficients. The performance of these two methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-sized molecules with 139 singlet and 71 triplet...

Combining symmetry-separated and bent-bond spin-coupled models of cylindrically symmetric multiple bonding

Fabio E. Penotti & David L. Cooper
We examine the symmetry properties of spin-coupled (or full generalised valence bond) wavefunctions for C2H2 and N2. The symmetry-separated (σ,π) and bent-bond (ω) solutions are totally symmetric only in the D4h and D3h subgroups of D∞h, respectively. Two fairly different strategies are explored for imposing full cylindrical symmetry, with one of them (small nonorthogonal configuration interaction calculations involving rotated versions of the wavefunction) turning out to be somewhat preferable on energetic grounds to the other...

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Dmytro Bykov, Taras Petrenko, Róbert Izsák, Simone Kossmann, Ute Becker, Edward Valeev & Frank Neese
In this paper, various implementations of the analytic Hartree–Fock and hybrid density functional energy second derivatives are studied. An approximation-free four-centre implementation is presented, and its accuracy is rigorously analysed in terms of self-consistent field (SCF), coupled-perturbed SCF (CP-SCF) convergence and prescreening criteria. The CP-SCF residual norm convergence threshold turns out to be the most important of these. Final choices of convergence thresholds are made such that an accuracy of the vibrational frequencies of better...

Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties

Debarati Bhattacharya, Achintya Kumar Dutta, Jitendra Gupta & Sourav Pal
A perturbative analysis of the ground-state similarity transformed Hamiltonian and its effect on the various Fock-space coupled cluster (FSCC) sectors is presented through calculation of ionisation potential, electron affinity, excitation energies and response properties. Various truncation schemes of the effective Hamiltonian are presented with explicit form of the defining equations. Based on such a truncation, the approximate methods are labelled as FSCC(n), where n represents the correlation energy of the ionised, electron attached or excited...

Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities

Angelika Baranowska-Łączkowska, Berta Fernández, Antonio Rizzo & Filip Pawłowski
Static and dynamic average polarisabilities and polarisability anisotropies of seven linear non-polar and polar molecules are calculated within the CCS, CC2, and CC3 approximations using a range of medium-sized basis sets: the polarised LPol-n (n = ds, dl, fs, fl), the aug-pc-n (n = 1, 2), the def2-SVPD, and -TZVPD basis sets. Reference values are obtained using a hierarchy of Dunning's (d-)aug-cc-pVXZ (X = D, T, Q, 5) basis sets. The results are discussed together...

Free energies for the coordination of ligands to the magnesium of chlorophyll-a in solvents

Rika Kobayashi & Jeffrey R. Reimers
The coordination of bases to chlorophyll magnesium modifies spectroscopic properties in solution as well as in situ in reaction centres. We evaluate the free energies of complexation of one or two pyridine, 1-propanol, diethyl ether or water solvent molecules at 298 and 150 K to rationalise observed phenomena. Various a priori dispersion-corrected density functional theory calculations are performed as well as second-order Møller–Plesset calculations, focusing on the effects of dispersion modifying the intermolecular interactions, of...

A theoretical investigation of the atmospherically important reaction between chlorine atoms and formic acid: determination of the reaction mechanism and calculation of the rate coefficient at different temperatures

Maggie Ng, Daniel K.W. Mok, Edmond P.F. Lee & John M. Dyke
The Cl + HCOOH reaction is important in the atmosphere, as the chlorine (Cl) atom is an important oxidant, especially in the marine boundary layer, and formic acid (HCOOH) is one of the most abundant organic acids in the troposphere. The reaction surfaces of the two H abstraction channels were computed by second-order unrestricted Møller–Plesset perturbation theory (UMP2) and density functional theory (DFT) calculations. Relative electronic energies were improved to the RCCSD(T)/CBS and UCCSD(T)-F12/CBS levels....

Cyclopath Route Get

Aaron Halfaker
Each row represents a route search request submitted by a logged-in user via cyclopath.org.

Wikimedia Mobile View

Aaron Halfaker
Each row represents a page view to the Mobile version of Wikimedia's sites (e.g. wikipedia, wiktionary, etc.). This dataset was gather by randomly sampling 100k unique IPs from the request logs and then gathering all of the requests made by those IP addresses.

AOL Search

Aaron Halfaker
Each row represents a search submitted to AOLs search engines. We randomly sampled 100k user_ids and gathered the search events for those sampled users.

Open Street Map Changeset

Aaron Halfaker
This open-source alternative mapping service also publishes regular database dumps. We downloaded a full history dump of OSM contributions as of 24 February 2014, restricting this to the North American region as defined by Geofabrik 6 , which consists of the United States, Canada and Greenland. OSM groups individual changes to the map into changesets 7 when an editor saves their work. We used the timestamp of the last revision in a changeset as the...

League of Legends Game

Aaron Halfaker
This dataset contains start & end timestamps for League of Legends games played via the Duowan plugin. We randomly sampled 100k user_ids and gathered all games associated with those users.

MovieLens Rating

Aaron Halfaker
This dataset contains all of the movie rating events for users of the MovieLens recommender engine.

MovieLens Search

Aaron Halfaker
This dataset contains all of the search events for users of the MovieLens recommender engine.

Citations with identifiers in Wikipedia

Aaron Halfaker, Bahodir Mansurov, Miriam Redi & Dario Taraborelli
This dataset includes a list of citations with identifiers extracted from the most recent version of Wikipedia across all language editions. The data was parsed from the Wikipedia content dumps published on March 1, 2018. License
All files included in this datasets are released under CC0: https://creativecommons.org/publicdomain/zero/1.0/ Projects
Previous versions of this dataset ("Scholarly citations in Wikipedia") were limited to the English language edition. The current version includes one dataset for each of the 298...

Wikimedia App View

Aaron Halfaker
Each row represents a page view within the official Wikimedia mobile App. This dataset was gather by randomly sampling 100k unique application IDs from the request logs and then gathered all of the requests made by those application IDs.

(English) Wikipedia Edit

Aaron Halfaker
Each row represents an edit saved by a user to a page in Wikipedia. 100k users who saved at least one edit were randomly sampled and the timestamps of all of their revisions were retrieved.

Wikimedia Desktop View

Aaron Halfaker
Each row represents a page view to the Desktop version of Wikimedia's sites (e.g. wikipedia, wiktionary, etc.) This dataset was gathered through the use of a snippet of Javascript that used a cookie to randomly sample readers at 1/1000. 7.12 million page view requests by 1.18 million users were recorded.

Activity Sessions datasets

Aaron Halfaker, Os Keyes, Daniel Kluver, Jacob Thebault-Spieker, Tien Nguyen, Kenneth Shores, Anuradha Uduwage & Morten Warncke-Wang
This article contains a set of datasets used to demonstrate a strong regularity in inter-activity time. See the paper: User Session Identification Based on Strong Regularities in Inter-activity Time http://arxiv.org/abs/1411.2878 Abstract Session identification is a common strategy used to develop metrics for web analytics and behavioral analyses of user-facing systems. Past work has argued that session identification strategies based on an inactivity threshold is inherently arbitrary or advocated that thresholds be set at about 30...

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