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http://dx.doi.org/10.1021/acs.jafc.0c02180 | DOI Listing |
Acta Pharmacol Sin
December 2023
Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Zhongshan, 528400, China.
J Phys Chem Lett
October 2021
Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University, Hangzhou 310027, China.
Diabatization of one-electron states in flexible molecular aggregates is a great challenge due to the presence of surface crossings between molecular orbital (MO) levels and the complex interaction between MOs of neighboring molecules. In this work, we present an efficient machine learning approach to calculate electronic couplings between quasi-diabatic MOs without the need of nonadiabatic coupling calculations. Using MOs of rigid molecules as references, the MOs that can be directly regarded to be quasi-diabatic in molecular dynamics are selected out, state tracked, and phase corrected.
View Article and Find Full Text PDFJ Synchrotron Radiat
September 2021
La Trobe University, Australia.
The first X-ray Extended Range Technique (XERT)-like experiment at the Australian Synchrotron, Australia, is presented. In this experiment X-ray mass attenuation coefficients are measured across an energy range including the zinc K-absorption edge and X-ray absorption fine structure (XAFS). These high-accuracy measurements are recorded at 496 energies from 8.
View Article and Find Full Text PDFUltrasonics
September 2021
School of Mechanical Engineering and Automation, Harbin Institute of Technology, Shenzhen 518055, PR China.
Fiber reinforced polymers (FRPs) are increasingly used in thick primary load-bearing structures. Nevertheless, manufacturing and in-service defects occur with a higher chance as the FRP thickness increases and thus the potential structure defects should be detected and evaluated. To image defects in thick FRP over 10 mm thick, this study proposes a frequency-and-structure dependent time-corrected ultrasonic total focusing method (FS-TFM) based on Floquet wave theory, which differs from conventional TFM that the wave velocity correction along different propagation direction bases on not only the structural anisotropy and inhomogeneity of FRP, but also on the probing frequency.
View Article and Find Full Text PDFAnal Chem
March 2021
Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington United States.
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection of the correct population of molecular conformers. Here, we report an in-depth evaluation of multiple conformation selection techniques, including simple averaging, Boltzmann weighting, lowest energy selection, low energy threshold reductions, and similarity reduction. Generating 50 000 conformers each for 18 molecules, we used the In Silico Chemical Library Engine (ISiCLE) to calculate the collision cross sections for the entire data set.
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