Results 21 to 30 of about 8,649 (251)

Sildenafil drug as a safe anticorrosion for 6063 aluminum alloy in acidic and alkaline solutions: Theoretical and experimental studies

Egyptian Journal of Petroleum, 2020
The corrosion inhibition of aluminum alloy surface (6063AA) by Sildenafil (SIL) in 1 M for both HCl and NaOH solutions was investigated using weight loss, electrochemical techniques and quantum calculations.
M. Abdallah, Mohamed I. Awad, H.M. Altass, Moataz Morad, Mona A. Eletre, Jabir H. Al-Fahemi, Wafa M. Sayed   +6 more
doaj   +1 more source

Prediction of the retention of β-diketonato complexes in TLC systems on silica gel by quantitative structure–retention relationships [PDF]

Journal of the Serbian Chemical Society, 2010
Quantitative structure–retention relationships for a series of 30 mixed β-diketonato complexes of cobalt(III), chromium(III) and ruthenium(III) were derived by multiple linear regression analyses using molecular descriptors obtained by quantum chemical ...
RADA M. BAOŠIĆ, ANA D. RADOJEVIĆ, ŽIVOSLAV LJ. TEŠIĆ   +2 more
doaj  

Quantum Molecular Descriptors of 6-Thioguanine Adsorbed PPy-PNVK Conducting Polymer: A DFT Analysis

Asian Journal of Chemistry, 2023
6-Thioguanine (6-TG) is an important drug to cure cancer with fierce adverse effects on human being, necessitating its frequent monitoring. Present work reports the computational analysis of a copolymer (PPy-PNVK), synthesized using polypyrrole (PPy) and poly(9-vinyl carbazole) (PNVK) host polymers.
Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, Anurag Srivastava   +4 more
openaire   +1 more source

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source

Supervised Machine Learning-Graph Theory Approach For Analyzing the Electronic Properties of Alkanes

Journal of the Turkish Chemical Society, Section A: Chemistry
The combination of advanced scientific computing and quantum chemistry improves the existing approach in all chemistry and material science fields. Machine learning has revolutionized numerous disciplines within chemistry and material science.
Nurul Aimi Zakaria, Zubainun Mohamed Zabidi, Ahmad Nazib Alias   +2 more
doaj   +1 more source

Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types

Biochemistry Research International, 2018
Modeling studies using 3D-QSAR and molecular docking methods were performed on a set of 34 hybrids of 4-aminoquinoline derivatives previously studied as effective antimalarial agents of wild type and quadruple mutant Plasmodium falciparum dihydrofolate ...
Hanine Hadni, Mohamed Mazigh, El’mbarki Charif, Asmae Bouayad, Menana Elhallaoui   +4 more
doaj   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

Machine learning approach to topological graph descriptors of graphene nanoribbons

Frontiers in Chemistry
Bottom-up syntheses of graphene nanoribbons have gathered considerable research interest because of their electronic properties and quantum behaviors which enhance their significance in nanotechnology.
K. Jyothish, S. Roy, Chandra Sekar Ponnusamy, K. B. Gayathri, J. Sahaya Vijay, Tony Augustine   +5 more
doaj   +1 more source