We investigate binding of linoleate and other potential ligands to the recently discovered fatty acid site in SARS-CoV-2 spike protein, using docking molecular dynamics simulations. Simulations suggest that dexamethasone stabilize locked conformation, thus reducing opportunity for ACE2 interaction. In contrast, cholesterol may expose receptor-binding domain by destabilizing closed structure, pr...

In this work, the solvent field and temperature are used to explore the mutual transformation dynamic process and mechanism between the α-conformation and β-conformation in poly(9,9-dioctylfluorene) (PFO) precursor solution. The conformational transformation of the PFO chain is researched by UV-vis absorption spectra and the proportions of the β-conformation are quantitatively calculated. The c...

We investigate a new strategy to enhance thermally activated delayed fluorescence (TADF) in organic light-emitting diodes (OLEDs). Given that the TADF rate of molecule depends on its conformation, we hypothesize there exists conformation maximizes rate. To test this idea, use time-dependent density functional theory (TDDFT) simulate rates several emitters while varying their geometries select s...

Abstract SARS-CoV-2 carries the largest single-stranded RNA genome and is causal pathogen of ongoing COVID-19 pandemic. How folded in virion remains unknown. To fill knowledge gap facilitate structure-based drug development, we develop a situ conformation sequencing technology, named vRIC-seq, for probing viral structure unbiasedly. Using vRIC-seq data, reconstruct tertiary reveal surprisingly ...

The formation of intermetallic compounds (IMC) at the Al/Fe interface determined mechanical property steel-aluminum welded joint. To understand interfacial microstructure evolution and relate diffusion mechanism atoms cross interface, effect welding parameters on IMC was studied, molecular dynamics method (MD) used to simulate process Al Fe atoms. Four temperatures (950 K, 1000 1050 1100 K) wer...

The efficient synthesis of a tetradentate diol-bispidine-based ligand and its metal complex with Zn(II) is here reported. single-crystal X-ray diffraction (SC-XRD) analysis the allowed characterization coordination sphere around cation as distorted square pyramid confirmed that bispidine core was in chair-chair (cc) conformation. This finding agreed theoretical analysis. structural data demonst...