Results 31 to 40 of about 4,458,384 (285)

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  

Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum( iv ) complexes [PDF]

Dalton Trans., 2013
We report QSAR calculations using VolSurf descriptors to model the lipophilicity of 53 Pt(iv) complexes with a diverse range of axial and equatorial ligands. Lipophilicity is measured using an efficient HPLC method. Previous models based on a subset of these data are shown to be inadequate, due to incompatibility of whole molecule descriptors between ...
Ermondi G, Caron G, RAVERA, Mauro, GABANO, Elisabetta, BIANCO, SABRINA, Platts JA, OSELLA, Domenico   +6 more
openaire   +3 more sources

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo, Tim Geppert, Schneider, Petra, Gisbert Schneider, Wang, Quan, Matthias Rupp, Kerstin Birod, Birod, Kerstin, Schneider Petra, Quan Wang, Birod Kerstin, Schneider, Gisbert, Petra Schneider, Rupp, Matthias, Wang Quan, Angioni Carlo, Rupp Matthias, Geppert, Tim, Angioni, Carlo Federico, Geppert Tim, Grösch Sabine, Grösch, Sabine, Carlo Angioni, Schneider, Gisbert (Prof. Dr.), Sabine Grösch, Schneider Gisbert   +25 more
core   +2 more sources

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

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

Salmonella lipopolysaccharide‐containing supported lipid bilayers as platforms to study bacteriophage interactions

FEBS Letters, EarlyView.
We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace, Alyssa Borges, Charles Arnaud, Tove Karlsson, Nina K. Bröker, Stefanie Barbirz, Marta Bally   +6 more
wiley   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source

Spin-electric coupling in quantum dots and molecular magnets [PDF]

, 2011
In this thesis we study several aspects related to the dynamics of electrons and holes in quantum dots, as well as dynamics of electron spins in molecular magnets.
Trif, Mircea
core   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 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