Results 61 to 70 of about 4,458,384 (285)

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia, Solaro, Roberto, Héberger, Károly, Bertinetto, Carlo   +3 more
core   +2 more sources

Using fluorescence fluctuation spectroscopy to quantify molecular dynamics within cells

FEBS Open Bio, EarlyView.
Microscopy techniques like fluorescence correlation spectroscopy (FCS) and number and brightness analysis (N&B) allow to quantify concentrations, diffusion rates, and oligomerization of fluorescently labeled molecules in the living cell. In this protocol the principles of how to set up these types of experiments are described including calibration ...
Mark A. Hink
wiley   +1 more source

A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect [PDF]

, 2020
The agonist activity of the title compounds on GABAC receptor as well as GABA uptake inhibition activity is reported. B3LYP/6-311++G(d,p) calculations have been performed to obtain the quantum chemical descriptors such as global hardness ...
Serdaroglu, Goncagül ; Faculty of Education, Cumhuriyet University, 58140 Sivas, Turkey
core   +7 more sources

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum medicinal plants for breast cancer therapy

Bulletin of the National Research Centre
Background Breast cancer, one of the most often diagnosed malignancies worldwide, continues to take countless women's lives. Its treatment usually involves targeting the human estrogen receptor alpha (ERα).
Srinivasarao Mande, Lalitha Repudi, Sanchari Goswami, P. Kumar Nallasivan, Kumaraswamy Gandla   +4 more
doaj   +1 more source

An Attempt to Boost Molecular Descriptors with Quantum-Derived Features in Prediction of Maximum Emission Wavelengths of Chromophores [PDF]

, 2021
The following research assesses the capability of machine learning in predicting maximum emission wavelength of organic compounds. The predictions are based on structure descriptors and fingerprints widely applied in cheminformatics. In an attempt to further improve accuracy, developed machine learning models were enriched with quantum mechanics ...
openaire   +1 more source

Optoelectronic Synaptic Devices Using Molecular Telluride Phase‐Change Inks for Three‐Factor Learning

Advanced Functional Materials, EarlyView.
Optoelectronic synaptic devices based on solution‐processed molecular telluride GST‐225 phase‐change inks are demonstrated for three‐factor learning. A global optical signal broadcast through a silicon waveguide induces non‐volatile conductance updates exclusively in locally electrically flagged memristors.
Kevin Portner, Dhananjeya Kumaar, Giacomo Torti, Killian Keller, Till Zellweger, Florian M. Schenk, Christoph Weilenmann, Daniel Chelladurai, Vara Prasad Jonnalagadda, Ghazi Sarwat Syed, Vanessa Wood, Jürg Leuthold, Alexandros Emboras, Maksym Yarema, Mathieu Luisier   +14 more
wiley   +1 more source

Simulation of a molecular QCA wire [PDF]

, 2013
Molecular Quantum Dot Cellular Automata (MQCA) are among the most promising emerging technologies for the expected theoretical operating frequencies (THz), the high device densities and the non-cryogenic working temperature.
Demarchi, Danilo, Graziano, Mariagrazia, Pulimeno, Azzurra, Piccinini, Gianluca   +3 more
core  

Light‐Induced Field‐Tunneling Synapses in Solution‐Processed Van Der Waals Heterostructures for Scalable, Retina‐Inspired Optical Sensing

Advanced Functional Materials, EarlyView.
A scalable, solution‐processed WSe2/ZrO2‐x van der Waals heterostructure realizes a light‐induced field‐tunneling synapse (LIFTS) that activates exclusively under bright illumination, emulating the photopic adaptation of the human retina at the device level.
Kijeong Nam, Jihyun Kim, Soobeen Ji, In Soo Kim, Sejin Kim, Eungseon Yeon, Do Kyung Hwang, Iva Plutnarová, Zdeněk Sofer, Sang Min Won, Joohoon Kang   +10 more
wiley   +1 more source

Comparative pharmacoinformatic and quantum descriptor insights from BFM/GBTLI guidelines to phase I/II compounds for acute lymphoblastic leukemia (ALL)

Scientific Reports
Acute lymphoblastic leukemia (ALL) remains the most common pediatric malignancy worldwide. Standard protocols such as BFM and GBTLI rely on long-established cytotoxic agents, yet novel targeted compounds have recently entered phase I/II trials.
Ian A. F. Bahia, Maria K. da Silva, Emad Rashad Sindi, João F. Rodrigues-Neto, Edilson D. da Silva, Taha Alqahtani, Yewulsew Kebede Tiruneh, Magdi E. A. Zaki , Umberto L. Fulco, Jonas I. N. Oliveira   +9 more
doaj   +1 more source