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4421por Hjouji, Mohammed-yassin, Almehdi, Ahmed M., Elmsellem, Hicham, Seqqat, Yousra, Ouzidan, Younes, Tebbaa, Mohamed, Lfakir, Noura Ait, Kandri Rodi, Youssef, Chahdi, Fouad Ouazzani, Chraibi, Marwa, Fikri Benbrahim, Kawtar, Al-Omar, Mohamed A., Almehizia, Abdulrahman A., Naglah, Ahmed M., El-Mowafi, Shaima A., Elhenawy, Ahmed A.“…Density functional theory was used to optimize the compounds, and the HOMO-LUMO energy gap was calculated, which was used to examine the inter/intra molecular charge transfer. …”
Publicado 2023
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4422“…The synthesis of a novel coumarin-containing 2-oxazoline monomer, 2-[(4-methyl-7-coumarinyloxy)methyl]oxazoline is described in four steps and further its subsequent homo- and copolymerization with 2-ethyl-2-oxazoline (EtOx) via cationic ring-opening polymerization (CROP). …”
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4423por Bullo, Saifullah, Jawaria, Rifat, Faiz, Iqra, Shafiq, Iqra, Khalid, Muhammad, Asghar, Muhammad Adnan, Baby, Rabia, Orfali, Raha, Perveen, Shagufta“…The global reactivity parameters (GRPs) were attained through E(HOMO) and E(LUMO), which described the stability and hardness of novel compounds. …”
Publicado 2023
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4424“…Furthermore, geometric optimization and computational studies were carried out by applying Gaussian (09) software based on density-functional theory coupled with the B3LYP functional and LANL2DZ/6-31+G(d,p) mixed basis set to evaluate some distinct features such as molecular electrostatic potential, E(HOMO,) and E(LUMO). Moreover, electrochemical measurements were performed for Cu(II) in the absence/presence of the chelating agent to predict the effect of complexation interaction in the solution state study. …”
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4425“…Concerning properties of Ral∆N63CDP, results support roles for the N-terminal domain in the conformation of the homo-dimer and conferring the enzyme the capacity to catalyze the phosphorolytic reaction. …”
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4426por Kumar, Anjan, Sayyed, M. I., Sabugaa, Michael M., Al-Bahrani, Mohammed, Sharma, Shilpa, Saadh, Mohamed J.“…Calculations reveal that the energy gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) levels (E(g)) of these configurations increased in the range of 9.03% and 12.54%, respectively, thereby giving off a chemical signal. …”
Publicado 2023
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4427por Alem, Mamaru Bitew, Desalegn, Tegene, Damena, Tadewos, Bayle, Enyew Alemayehu, Koobotse, Moses O., Ngwira, Kennedy J., Ombito, Japheth O., Zachariah, Matshediso, Demissie, Taye B.“…Cr2 showed better antibacterial activity than Cr1. The higher E (HOMO) (−5.959 eV) and dipole moment (10.838 Debye) values of Cr2 obtained from the quantum chemical calculations support the observed in vitro antibacterial activities. …”
Publicado 2023
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4428“…The conformer in the triplet spin state could favor enzyme reactivity due to its low HOMO–LUMO energy gap. In addition, reduction of the Cys(440) thiolate group results in collapse of the active site metal–ligand configuration with large exothermicity. …”
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4429por Khan, Muhammad Usman, Shafiq, Faiza, Al Abbad, Sanaa S., Yaqoob, Junaid, Hussain, Riaz, Alsunaidi, Zainab H. A., Mustafa, Ghulam, Hussain, Shabbir“…Charge transfer analysis of the BTIC-U1:PTB7-Th blend revealed orbital superposition and successful charge transfer from HOMO (PTB7-Th) to LUMO (BTIC-U1). The BTIC-U5 and BTIC-U7 outperformed the reference BTIC-R and other developed molecules in terms of PCE (23.29% and 21.18%), FF (0.901 and 0.894), normalized Voc (48.674 and 44.597), and Voc (1.261 eV and 1.155 eV). …”
Publicado 2023
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4430por Wang, Jian-Hua, Gong, Zhou, Dong, Xu, Liu, Shu-Qun, Tang, Yu-Liang, Lei, Xiaoguang, Tang, Chun, Dong, Meng-Qiu“…Here, using two transient heterodimeric complexes EIN/HPr and EIIA(Glc)/EIIB(Glc) as our model systems, we evaluated the effects of two amine-specific homo-bifunctional cross-linkers with different reactivities. …”
Publicado 2022
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4431por Numin, Mohd Sofi, Jumbri, Khairulazhar, Kee, Kok Eng, Hassan, Almila, Borhan, Noorazlenawati, Matmin, Juan“…In DFT calculation, 2B-benzene molecules are assumed to have the most promising inhibition efficiency based on their high reactivity and electron-donating ability at their electron-rich benzene ring region based on the lowest bandgap energy (0.765 eV) and highest HOMO energy value (−2.879 eV), respectively. DFT calculation results correlate with the adsorption energy calculated from MD simulation, where 2B-benzene is also assumed to work better as a CI molecule with the most adsorption strength towards Fe (110) metal with the highest negative adsorption energy value (−1837.33 kJ/mol at temperature 323 K). …”
Publicado 2023
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4432por Wang, Zhulou, Zhang, Huizhi, Jian, Lin, Ding, Bo, Huang, Keying, Zhang, Wolun, Xiao, Qian, Huang, Shaohui“…Combined, FACS and FCCS techniques can quantitatively analyze multiple properties of molecule or nanoparticle samples, including molar concentration, diffusion coefficient and hydrodynamic radius, homo- or hetero-interaction, fluorescence brightness, etc. …”
Publicado 2022
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4433“…Moreover, the compounds exhibited nonlinear optical properties (NLO) and a small HOMO–LUMO energy gap, which makes them easy to polarize. …”
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4434por Whitmore, Liam, McCauley, Mark, Farrell, Jessica A., Stammnitz, Maximilian R., Koda, Samantha A., Mashkour, Narges, Summers, Victoria, Osborne, Todd, Whilde, Jenny, Duffy, David J.“…Here we show that deep-sequencing-based eDNA approaches capture genomic information from humans (Homo sapiens) just as readily as that from the intended target species. …”
Publicado 2023
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4435por Chen, Fangfang, Yalcin, Israfil, Zhao, Mingming, Chen, Chutao, Blankenfeldt, Wulf, Pessler, Frank, Büssow, Konrad“…Aiming to identify the cause of this difference, we mutated positions near the active site in human ACOD1 to the corresponding residues of mouse ACOD1 and measured resulting activities in vitro and in transfected cells. Interestingly, Homo sapiens is the only species with methionine instead of isoleucine at residue 154 and introduction of isoleucine at this position increased the activity of human ACOD1 1.5-fold in transfected cells and 3.5-fold in vitro. …”
Publicado 2023
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4436“…In vitro binding assays and detailed kinetic analyses suggest an additional role, however, as Spa33C differentially regulates Spa47 ATPase activity based on Spa47s oligomeric state, downregulating Spa47 monomer activity and upregulating activity of both homo-oligomeric Spa47 and the hetero-oligomeric MxiN(2)Spa47 complex. …”
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4437por Mustafa, Ghulam, Shafiq, Iqra, Shaikh, Qurat-ul-ain, Mustafa, Ayesha, Zahid, Romaisa, Rasool, Faiz, Asghar, Muhammad Adnan, Baby, Rabia, Alshehri, Saad M., Haroon, Muhammad“…The decreasing order of highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap values was DBTR > DBTD1 > DBTD2 > DBTD3 > DBTD4 > DBTD5 > DBTD6. …”
Publicado 2023
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4438por Malik, Abida Naseem, Tahir, Muhammad Nawaz, Ali, Akbar, Ashfaq, Muhammad, Ibrahim, Muhammad, Kuznetsov, Aleksey E., Assiri, Mohammed A., Sameeh, Manal Y.“…Both compounds were shown to have large and noticeably different HOMO/LUMO energy gaps. The atomic charge analysis results supported the SCXRD and HSA results, showing the formation of intermolecular noncovalent interactions in both organic crystalline salts. …”
Publicado 2023
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4439por Uddin, Kabir M., Sakib, Mohiuddin, Siraji, Siam, Uddin, Riaz, Rahman, Shofiur, Alodhayb, Abdullah, Alibrahim, Khuloud A., Kumer, Ajoy, Matin, M. Mahbubul, Bhuiyan, Md. Mosharef H.“…Enthalpies (ΔH), Gibbs free energies (ΔG), entropies (ΔS), and frontier molecular orbital parameters (highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap, hardness, and softness) were calculated to confirm the thermodynamic stability of all derivatives. …”
Publicado 2023
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4440por Farooq, Qurrat ul Ain, Aiman, Sara, Ali, Yasir, Shaukat, Zeeshan, Ali, Yasir, Khan, Asifullah, Samad, Abdus, Wadood, Abdul, Li, Chunhua“…We constructed a comprehensive PPI map of DENV with its host Homo sapiens and performed various bioinformatics analyses. …”
Publicado 2023
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