Results 81 to 90 of about 458,655 (311)
The nature of the observed free-electron-like state in a PTCDA monolayer on Ag(111)
, 2009 A free-electron like band has recently been observed in a monolayer of PTCDA (3,4,9,10-perylene tetracarboxylic dianhydride) molecules on Ag(111) by two-photon photoemission [Schwalb et al., Phys. Rev. Lett.
Dyer M S +3 more
core +1 more source
Understanding molecular representations in machine learning: The role of uniqueness and target similarity [PDF]
, 2016 The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and ...
Bing Huang +4 more
core +2 more sources
FEBS Letters, EarlyView.This study reveals how the mitochondrial protein Slm35 is regulated in Saccharomyces cerevisiae. The authors identify stress‐responsive DNA elements and two upstream open reading frames (uORFs) in the 5′ untranslated region of SLM35. One uORF restricts translation, and its mutation increases Slm35 protein levels and mitophagy.
Hernán Romo‐Casanueva +5 more
wiley +1 more source
Molecules, 2019 The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d)
Agnieszka Kącka-Zych
doaj +1 more source
Results in Physics, 2021 In recent years, organic dye molecules as photosensitizers have played a significant role in the field of dye-sensitized solar cells. In this context, two primary dihydroindolocarbazole-based organic dyes (sk201 and sk202), which were synthesized ...
Qian Liu +5 more
doaj +1 more source
In situ molecular organization and heterogeneity of the Legionella Dot/Icm T4SS
FEBS Letters, EarlyView.We present a nearly complete in situ model of the Legionella Dot/Icm type IV secretion system, revealing its central secretion channel and identifying new components. Using cryo‐electron tomography with AI‐based modeling, our work highlights the structure, variability, and mechanism of this complex nanomachine, advancing understanding of bacterial ...
Przemysław Dutka +11 more
wiley +1 more source
Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study
Antioxidants, 2020 Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods.
Maciej Spiegel +2 more
doaj +1 more source
Cell wall target fragment discovery using a low‐cost, minimal fragment library
FEBS Letters, EarlyView.LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan +5 more
wiley +1 more source
Molecular Electronics: Insight from First-Principles Transport Simulations
CHIMIA, 2010 Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments.
Magnus Paulsson +2 more
doaj +1 more source
First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software
, 2002 We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe ...
Andres +53 more
core +2 more sources