Results 91 to 100 of about 220,384 (307)

Electronic Peculiarities of a Self-Assembled M₁₂L₂₄ Nanoball (M = Pd⁺², Cr, or Mo)

Molecules, 2019
We use molecular mechanics and DFT calculations to analyze the particular electronic behavior of a giant nanoball. This nanoball is a self-assembled M12L24 nanoball; with M equal to Pd+2; Cr; and Mo. These systems present an extraordinarily large cavity;
Roxana Mitzayé del Castillo, Roberto Salcedo, Ana Martínez, Estrella Ramos, Luis Enrique Sansores   +4 more
doaj   +1 more source

Epigenetic heterogeneity and plasticity in therapy‐induced tumor states through single‐cell multi‐omics

Molecular Oncology, EarlyView.
Single‐cell multi‐omics reveals epigenetic heterogeneity across therapy‐adaptive tumor states, including quiescent/dormant, drug‐tolerant persister, and EMT‐like phenotypes. By linking regulatory features with state‐associated biomarkers, these approaches inform biomarker‐guided therapeutic strategies for evolving tumors.
Hee Jung Kim, Hwiyeong Lee, Jin Hong, Daechan Park   +3 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

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

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

Secondary water pore formation for proton transport in a ClC exchanger revealed by an atomistic molecular dynamics simulation

, 2008
Several prokaryotic ClC proteins have been demonstrated to function as exchangers that transport both chloride ions and protons simultaneously in opposite directions.
Youn Jo Ko, Won Ho Jo
core  

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

, 2019
A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital method combined with the polarizable continuum model at the Hartree–Fock and density functional theory levels.
Dmitri G. Fedorov (149136), Vladimir Mironov (71234), Yuri Alexeev (2555059), Anton Brekhov (6945389)   +3 more
core   +1 more source

Bluues_cplx: Electrostatics at Protein–Protein and Protein–Ligand Interfaces

Molecules
(1) Background: Electrostatics plays a capital role in protein–protein and protein–ligand interactions. Implicit solvent models are widely used to describe electrostatics and complementarity at interfaces.
Miguel Angel Soler, Rayyan Bassem Adel Yakout, Ozge Ozkilinc, Gennaro Esposito, Walter Rocchia, Christian Klein, Federico Fogolari   +6 more
doaj   +1 more source

ZW4864‐mediated inhibition of the β‐catenin/BCL9/BCL9L complex reveals therapeutic potential in bladder cancer

Molecular Oncology, EarlyView.
BCL9 and BCL9L drive bladder cancer progression by enhancing β‐catenin signaling, promoting proliferation, migration, invasion, and organoid growth. Genetic depletion of BCL9(L) suppresses malignant phenotypes, while pharmacological disruption of the β‐catenin/BCL9(L) complex with ZW4864 inhibits canonical Wnt signaling and tumor‐associated cellular ...
Roland Kotolloshi, Mandy Berndt‐Paetz, Eileen Lerner, Gregoire Najjar, Anca Azoitei, Krishna Pal Singh, Shailendra Kumar Gupta, Olaf Wolkenhauer, Cagatay Günes, Otmar Huber, Marc‐Oliver Grimm, Daniel Steinbach   +11 more
wiley   +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