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Multi-step FRET systems based on discrete supramolecular assemblies
Fluorescence resonance energy transfer (FRET) from the excited state of the donor to the ground state of the acceptor is one of the most important...
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Functional, Discrete, Nanoscale Supramolecular Assemblies
The last decade has witnessed an unprecedented pursuit of discrete, nanoscale supramolecular aggregates, built by modern methods of self-assembly...
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Simulation of Highly Sensitive Multi-Core-Satellite Plasmonic Structures for Detection of Gastric Cancer Agent MicroRNA-21 Using Modified Discrete Dipole Approximation
Using the modified discrete dipole approximation (DDA) method, the absorption spectrum of the multi-core-satellite structures (which are formed by...
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Evaluating the chaos game representation of proteins for applications in machine learning models: prediction of antibody affinity and specificity as a case study
ContextMachine learning techniques are becoming increasingly important in the selection and optimization of therapeutic molecules, as well as for the...
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Unconventional 2D Periodic Nanopatterns Based on Block Molecules
This review summarizes the self-assembly of block molecules forming unconventional two-dimensional (2D) periodic nanopatterns. Especially, we...
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Metal-Mediated Multi-Porphyrin Discrete Assembliesand Their Photoinduced Properties
The metal-driven construction of multi-porphyrin assemblies, which exploits the formation of coordination bonds between exocyclic donor site(s) on...
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ScaffoldGVAE: scaffold generation and hop** of drug molecules via a variational autoencoder based on multi-view graph neural networks
In recent years, drug design has been revolutionized by the application of deep learning techniques, and molecule generation is a crucial aspect of...
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Theoretical Approaches for Electron Transport Through Magnetic Molecules
Compared to conventional silicon-based electronic systems, molecular devices based on spin properties open up a much wider range of possibilities....
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An end-to-end deep learning framework for translating mass spectra to de-novo molecules
Elucidating the structure of a chemical compound is a fundamental task in chemistry with applications in multiple domains including drug discovery,...
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Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights
Magnetic molecules have played a central role in the development of magnetism and coordination chemistry, and their study keeps leading innovation in...
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Interfacial Interaction Model Between Gas Molecules and Semiconducting Metal Oxides
The gas–solid interface interaction plays an important role in the sensing performance of semiconductingSemiconducting metal oxide sensors. However,...
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Simplex representation of molecular structure as universal QSAR/QSPR tool
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex...
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On using DFT to construct an IR spectrum database for PFAS molecules
PFAS molecules are chain-linked carbon/fluorine atoms, widely distributed in the environment, and dangerously toxic biologically. Here is...
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Application to Solid Bodies
We have described molecules in the gas phase using the discrete quantum mechanical representation. We also use this approach for solids. Again, we...
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The Quantum Theory of Atoms in Molecules and Electron Localization and Delocalization
The electron density (ρ) is a scalar field that determines the chemical, physical, and biological properties of macroscopic matter as we know it. An...
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Determinants that enable disordered protein assembly into discrete condensed phases
Cells harbour numerous mesoscale membraneless compartments that house specific biochemical processes and perform distinct cellular functions. These...
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Hop** dynamics and diffusion of atoms, molecules, and ions in nanoporous solids by exchange NMR spectroscopy
Molecular diffusion in nanoporous materials can be understood as series of dynamic hop** or exchange motions of molecules between different...
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Quantum Metrics for Continuous Shape Measures of Molecules
AbstractThe field of continuous molecular shape and symmetry (dis)similarity quantifiers habitually called measures (specifically continuous shape...
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Dynamic covalent self-assembly of mechanically interlocked molecules solely made from peptides
Mechanically interlocked molecules (MIMs), such as rotaxanes and catenanes, have captured the attention of chemists both from a synthetic perspective...
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Influence of Chemical Structure of Molecules on Blood–Brain Barrier Permeability on the Pampa Model
2D PLS QSPR models for analyzing substance permeability across the blood-brain barrier (BBB) using PAMPA (artificial membrane permeability assay) are...
