Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds [0.03%]
三元杂环化合物三硝基甲烷衍生物的爆轰性能和撞击感度研究
Rahana Ameen,Fasila P M,Anakuthil Anoop et al.
Rahana Ameen et al.
We have carried out the design and theoretical investigation of a series of trinitromethane derivatives of three-membered heterocyclic ring compounds - aziridine, 1H-azirine, diaziridine, 1H-diazirine, triaziridine, 1H-triazirene, oxaziridi...
A theoretical design of bipolar host materials for blue phosphorescent OLED [0.03%]
蓝色磷光OLEDs双极性主体材料的理论设计
Nguyen Van Trang,Nguyen Minh Tam,Tran Ngoc Dung et al.
Nguyen Van Trang et al.
A series of host molecules have been designed and characterized for use in phosphorescent organic light-emitting diode devices. The parent host molecule was modified by adding nitrogen-containing group at different positions. The first trip...
A review of quantum chemical studies of Frustrated Lewis Pairs [0.03%]
frustrated lewis对量子化学研究的回顾Pairs量子化学研究综述
Gitanjali Sharma,Paul D Newman,James A Platts
Gitanjali Sharma
This review endeavours to explore the power of quantum chemistry, especially density functional theory (DFT) to unravel mechanisms underlying the fascinating field of FLP chemistry. Apart from the fundamental mechanism of hydrogen activatio...
A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters [0.03%]
计算研究氮气在芳香金属Mg16M;(M=Be，Mg和Ca)纳米团簇的吸附行为
Mahmood Reza Dehghan,Sara Ahmadi,Zahrabatoul Mosapour Kotena et al.
Mahmood Reza Dehghan et al.
Metal nanoclusters have been considered as a new class of chemical sensors due to their unique electronic structures and the particular physicochemical properties. The interaction of N2 molecule with neutral and ionic magnesium nanoclusters...
Epitope mimicry analysis of SARS-COV-2 surface proteins and human lung proteins [0.03%]
SARS-CoV-2表面蛋白与人肺蛋白的表位模拟分析
Sara Morsy,Ahmed Morsy
Sara Morsy
Background: Autoimmune response after the infection of SARS-COV-2 is evident as more cases of Guillain Barre syndrome and Kawasaki disease are diagnosed. In this study, we aim to investigate a possible mechanism of autoim...
Interaction of small molecules with the SARS-CoV-2 papain-like protease: In silico studies and in vitro validation of protease activity inhibition using an enzymatic inhibition assay [0.03%]
小分子与SARS-CoV-2半胱氨酸蛋白酶的相互作用：基于计算方法的研究及使用生化分析法验证抑制活性
Eleni Pitsillou,Julia Liang,Katherine Ververis et al.
Eleni Pitsillou et al.
The SARS-CoV-2 virus is causing COVID-19, an ongoing pandemic, with extraordinary global health, social, and political implications. Currently, extensive research and development efforts are aimed at producing a safe and effective vaccine. ...
The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT [0.03%]
基于DFT的染料敏化太阳能电池有机化合物的化学活性及QSAR研究
Luis A Zárate Hernández,Rosa L Camacho-Mendoza,Simplicio González-Montiel et al.
Luis A Zárate Hernández et al.
The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present st...
Assessment of O-H⋯O and O-H⋯S intramolecular hydrogen bond energies in some substituted pyrimidines using quantum chemistry methods [0.03%]
量子化学方法计算某些取代嘧啶中O-H⋯O和O-H⋯S氢键的能量及其评估
Pouya Karimi,Mahmood Sanchooli,Motahareh Kiyanee-Ghaleno
Pouya Karimi
Resonance-assisted hydrogen bond (RAHB) theory was studied in some substituted pyrimidines in which encompass O-H⋯Y unit (Y= O and S). Alteration of substituents (R 1, R2, R3 = H, C2H, C2F) on pyrimidine ring changes properties of electron...
Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics simulations study [0.03%]
硫胺素焦磷酸类似物抑制硫胺素焦磷酸基因表达的分子机制——温和元动力学模拟研究
Padmaja D Wakchaure,Bishwajit Ganguly
Padmaja D Wakchaure
Riboswitches are metabolite sensing aptamer domains present in non-coding regions in RNA and act as gene-regulating elements. Thiamine pyrophosphate (TPP) riboswitch is evolved as a new target for developing antibiotics against many pathoge...
Drug design of new 5-HT6R antagonists aided by artificial neural networks [0.03%]
基于人工神经网络的新型5-ht6r拮抗剂药物设计
Aldineia P da Silva,Laise P A Chiari,Amanda R Guimaraes et al.
Aldineia P da Silva et al.
Alzheimer's Disease (AD) is the most frequent illness and cause of death amongst the age related-neurodegenerative disorders. The Alzheimer's Disease International (ADI) reported in 2019 that over 50 million people were living with dementia...