Results 91 to 100 of about 11,438,583 (298)

Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones

Molecules, 2014
Intramolecular hydrogen bonds (IHBs) play a central role in the molecular structure, chemical reactivity and interactions of biologically active molecules.
Maximiliano Martínez-Cifuentes, Boris E. Weiss-López, Leonardo S. Santos, Ramiro Araya-Maturana   +3 more
doaj   +1 more source

Optical Gas Sensor Fabrication Based on Porphyrin-Anchored Electrostatic Self-Assembly onto Tapered Optical Fibers [PDF]

, 2012
Tapered optical fibers with nano-assembled coatings of thicknesses of order tens of nanometres were used for the detection of ammonia gas. The film coating was composed of alternate layers of tetrakis-(4-sulfophenyl) porphine (TSPP) and poly(allylamine ...
Lee, Seung-Woo, Tatam, Ralph P., Korposh, Sergiy, James, Stephen W., Batty, William J., Jarzebinska, Renata   +5 more
core   +1 more source

In vitro and in silico modelling of ROS1‐positive non‐small cell lung cancer reveals fusion‐dependent tyrosine kinase inhibitor responses

Molecular Oncology, EarlyView.
Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq, Marc Terrones, Felicia Rodrigues Fortes, Anne Schepers, Alessia Denis, Christophe Deben, Ken Op de Beeck, Guy Van Camp, Geert Vandeweyer   +8 more
wiley   +1 more source

Relativistic DFT calculations for neutral and singly charged Au2

Muthanna Journal of Pure Science
The study explores the use of relativistic Density Functional Theory (DFT) using the Gaussian09 package to analyze the geometry optimization of gold diatoms in various ionic states. The optimization is performed at multiple theoretical levels, including
Aqeel Ali
doaj   +1 more source

Exploring the Co-Crystallization Landscape of One-Dimensional Coordination Polymers Using a Molecular Electrostatic Potential-Driven Approach. [PDF]

Cryst Growth Des, 2023
Mišura O, Kodrin I, Borovina M, Pisačić M, De Silva V, Aakeröy CB, Đaković M.   +6 more
europepmc   +1 more source

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2) [PDF]

, 2019
Many molecular simulation force fields represent the charge distributions of molecules with atom-centered partial charges, so simulations with these force fields require that partial charges be assigned to the molecules of interest.
David, Mobley, Lee-Ping, Wang, Paul, Nerenberg, Michael, Gilson, Christopher I., Bayly, Michael, Schauperl, Hyesu, Jang   +6 more
core   +2 more sources

Preoperative circulating tumor cells integrated with imaging analysis for prognostic evaluation in head and neck squamous cell carcinoma

Molecular Oncology, EarlyView.
Detecting circulating tumor cells (CTCs) in blood before surgery may help predict outcomes in patients with head and neck squamous cell carcinoma (HNSCC). Here, we show when combined with tumor size and lymph node involvement from routine imaging, CTC status identifies high‐risk patients with poorer survival—offering a simple, minimally invasive tool ...
Susanne Flach, Gizem Abaci, Tom Huberty, Axel Lechner, Lukas Käsmann, Jens Ricke, Sophia Stöcklein, Martin Canis, Philipp Baumeister, Marianna Alunni‐Fabbroni   +9 more
wiley   +1 more source

EVALUATION OF FERROCENYLMETHYLNUCLEOBASES DERIVATIVES INTERACTING WITH DNA: INSIGHTS FROM ELECTROCHEMICAL, SPECTROSCOPIC, DFT CALCULATION, MOLECULAR DOCKING AND MOLECULAR DYNAMIC SIMULATIONS

Studia Universitatis Babes-Bolyai Chemia
This study investigates the binding of ferrocenylmethyl nucleobase derivatives to DNA through electrostatic interactions, employing a combination of experimental and theoretical approaches to elucidate binding mechanisms and explore their potential for ...
Mohammed Larbi Ben AMOR, Elhafnaoui LANEZ, Yahia BEKKAR, Aicha ADAIKA, Touhami LANEZ, Kaouther NESBA, Lazhar BECHKI   +6 more
doaj   +1 more source

Modelling the correlation between molecular electrostatic potential and pKa on sets of carboxylic acids, phenols and anilines

Acta Chimica Slovenica, 2017
Calculations of molecular electrostatic potential were correlated with experimental pKa values for different sets of acidic molecules (carboxylic acids, phenols, and anilines) to obtain linear relationships of variable quality.
Miha Virant, Sara Drvarič Talian, Črtomir Podlipnik, Barbara Hribar-Lee   +3 more
doaj   +1 more source

Single‐cell DNA methylation profiling: Technologies, computation, and applications in precision oncology

Molecular Oncology, EarlyView.
Single‐cell DNA methylation (scDNAme) profiling maps epimutational clonal evolution, revealing mechanisms of malignancy and therapeutic resistance across diverse cancer types. By providing a high‐resolution landscape of intratumoral heterogeneity, these technologies empower precise patient stratification, guide the development of enhanced ...
Ik Soo Kim
wiley   +1 more source