Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
Nature CommunicationsPredicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding.
Mirela Puleva +6 more
doaj +1 more source
MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley +1 more source
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease. [PDF]
J Mol Graph Model, 2022 Macchiagodena M, Pagliai M, Procacci P.
europepmc +1 more source
Advanced Functional Materials, EarlyView.This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari +4 more
wiley +1 more source
Advanced Functional Materials, EarlyView.DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen +3 more
wiley +1 more source
Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations. [PDF]
RSC Adv, 2023 Vetrivelan V +3 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.In this strategy, a conductive nano‐probe is employed to induce nanoscale phase transitions and map the nanoscale conductivity and trap density of GST films. By utilizing the contrasting properties of phase‐change states, nano‐resonators are fabricated that exhibit plasmonic conduction and dramatically different transport characteristics.
Sunwoo Bang +4 more
wiley +1 more source
Thermodynamic and Computational (DFT) Study of Non-Covalent Interaction Mechanisms of Charge Transfer Complex of Linagliptin with 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and Chloranilic acid (CHA). [PDF]
Molecules, 2022 Bakheit AH, Al-Salahi R, Al-Majed AA.
europepmc +1 more source
Impacting Non‐Covalent Interactions through Vibrational Strong Coupling
ChemPlusChemAbstract Light‐matter strong coupling, especially Vibrational Strong Coupling (VSC), has become a significant research focus due to its potential to alter materials’ inherent physical and chemical properties. Remarkably, VSC operates even in the absence of light, harnessing subtle quantum fluctuations to influence material ...
Sourav Maiti +2 more
openaire +2 more sources
Advanced Functional Materials, EarlyView.This study reports a microfluidic device with a functionalized surface utilizing a polyoxazoline coating and covalently immobilized gold nanoparticles and anti‐phosphatidylserine antibody. The device efficiently eliminates pre‐apoptotic and apoptotic spermatozoa and yields sperm with substantially improved quality and low DNA damage, offering a simple ...
Soraya Rasi Ghaemi +5 more
wiley +1 more source