Journal ArticleDOI
Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs.
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TLDR
In this paper, the terahertz (THz) spectra of four DNA nucleosides (Adenosine, Thymidine, Cytidine and Guanosine) and two nucleoside derivatives (Ribavirin and Entecavir, first time reported) were studied experimentally by Fourier Transform Infrared Spectroscopy (FTIR) in the frequency of 1-10 THz.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2022-01-15. It has received 14 citations till now. The article focuses on the topics: Interaction energy & Molecular vibration.read more
Citations
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A trinity fingerprint evaluation system of traditional Chinese medicine.
TL;DR: In this article , the feasibility of multi-markers assay by monolinear method (MAML) was explored through the standard curve relationship among active components for the first time.
Journal ArticleDOI
Characterization of degradation behaviors of PLA biodegradable plastics by infrared spectroscopy.
TL;DR: In this article , the degradation behavior of two kinds of polylactic acid (PLA) biodegradable material products (pure PLA cup cover and modified PLA straw) was studied.
Journal ArticleDOI
Machine‐learning assisted scheduling optimization and its application in quantum chemical calculations
Yingjin Ma,ZhiYing Li,Xin Chen,Bowen Ding,Ning Li,Teng Lu,Bao-Lan Zhang,Bingbing Suo,Zhong Jin +8 more
TL;DR: In this paper , a bi-level optimization framework is proposed to optimize the computational sequences for high throughput and large-scale quantum chemical (QC) calculations in high performance computing (HPC) clusters.
Journal ArticleDOI
Investigations of cysteine isomers using Terahertz and Raman spectroscopies
TL;DR: In this paper , the authors measured the vibrational spectra of L- and DL-cysteine molecules over a wide range of frequencies from 20 to 4000 cm−1 using terahertz time-domain spectroscopy, far-infrared spectrum analysis, and Fourier transform Raman spectrograph.
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Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations of the Crystalline Polymorphs of the Antiviral Drug Ribavirin
TL;DR: In this article , terahertz time-domain spectroscopy and low-frequency Raman spectrograms of ribavirin (form II) were used to optimize the crystal structure of this polymorph and calculate the frequencies and spectral intensities of the lattice vibrations in the low frequency region.
References
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Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Revealing noncovalent interactions.
Erin R. Johnson,Shahar Keinan,Paula Mori-Sánchez,Julia Contreras-García,Aron J. Cohen,Weitao Yang +5 more
TL;DR: This work develops an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives, which provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids.
Journal ArticleDOI
Dominant forces in protein folding
TL;DR: The present review aims to provide a reassessment of the factors important for folding in light of current knowledge, including contributions to the free energy of folding arising from electrostatics, hydrogen-bonding and van der Waals interactions, intrinsic propensities, and hydrophobic interactions.
Journal ArticleDOI
Materials for terahertz science and technology
Bradley Ferguson,Xi-Cheng Zhang +1 more
TL;DR: Terahertz spectroscopy and imaging provide a powerful tool for the characterization of a broad range of materials, including semiconductors and biomolecules, as well as novel, higher-power terahertz sources.
Journal ArticleDOI
Halogen bonds in biological molecules
TL;DR: The present survey of protein and nucleic acid structures reveals similar halogen bonds as potentially stabilizing inter- and intramolecular interactions that can affect ligand binding and molecular folding that offer new and versatile tools for the design of ligands as drugs and materials in nanotechnology.
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