Results 101 to 110 of about 221,358 (307)

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

Astrocyte heterogeneity in brain metastases

Molecular Oncology, EarlyView.
Astrocytes emerge as pivotal regulators of metastatic colonization, survival, immune remodeling, and therapy response associated with an increasing heterogeneity that requires spatially and longitudinally resolved approaches to uncover regulatory programs and guide context‐specific therapies.
Carolina Hernández‐Oliver, Neibla Priego, Manuel Valiente   +2 more
wiley   +1 more source

Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting [PDF]

, 2016
We present a quantum mechanics/molecular mechanics (QM/MM) method to evaluate the partial charges of amino acid residues for use in MM potentials based on their protein environment. For each residue of interest, the nearby residues are included in the QM
Jeremy Schofield (1875343), Steven K. Burger (1875346), Paul W. Ayers (1487719)   +2 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

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

From tumor‐centric to ecosystem‐based hypotheses in brain tumor research and care

Molecular Oncology, EarlyView.
Primary brain tumors, whether in adults or children, present a major challenge because of their dramatic prognosis and the ongoing lack of efficient therapeutic approaches. In recent years, a shift has occurred from tumor‐centric concepts to a more holistic view of these tumors as dynamic ecosystems.
Julie Gavard, Flavie Bénard, Eva Billat, Margaux Le Guyon, Victoria Maltret, Laura Merlet, Chloé Astrid Walter, Tony Avril, Eric Chevet   +8 more
wiley   +1 more source

Molecular Electrostatic Potential and Noncovalent Interactions in Derivatives of Group 8 Elements. [PDF]

Angew Chem Int Ed Engl, 2021
Daolio A, Pizzi A, Calabrese M, Terraneo G, Bordignon S, Frontera A, Resnati G.   +6 more
europepmc   +1 more source

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

Parallel computing system for the efficient calculation of molecular similarity based on negative electrostatic potential [PDF]

, 2011
Este documento propone una alternativa para la comparación del potencial electrostático molecular (PEM), con base en algoritmos de computación paralela en tarjetas gráficas de la plataforma CUDA de NVIDIA y métodos de kernel para el reconocimiento de ...
Torres Carvajal, Raul Ernesto
core