Xiao, Minzhi Liu, Peng
Published in
Journal of Molecular Modeling
The adsorption of acetylsalicylic acid (ASA) on the outer surfaces of a (1 , 1) aluminum nitride single-wall nanotube (AlNNT) was studied by quantum chemical study calculation. The adsorption energy of ASA on the AlNNT surface was calculated about − 15.62 kcal/mol. The more negative adsorption energy is ascribed to the electrostatic interaction of ...
Zhang, Qihua Smalley, Adam Zhu, Zhengdan Xu, Zhijian Peng, Cheng Chen, Zhaoqiang Yao, Guangmin Shi, Jiye Zhu, Weiliang
Published in
Journal of Molecular Modeling
Halogen bonding (XB) has been applied in many fields from crystal engineering to medicinal chemistry. Compared with the well-studied XB of simple halogenated aromatics, little research has been done on the XB of halogenated fused-ring heteroaromatics, a prevalent substructure in organic compounds. With 1H-pyrrolo[3,2-b]pyridines (PPs) as examples o...
Hema, Bhatt, Tara Pant, Tarun Dhondiyal, Charu Ch. Rana, Meenakshi Chowdhury, Papia Joshi, G. C. Arya, Pratibha Tiwari, Himani
Published in
Journal of Molecular Modeling
Quantum chemical calculations are well-equipped to provide answers to the questions regarding the different aspects of intermolecular interactions. We investigate the benzene, ethanol and 1,2 propanediol ternary mixture with theoretical as well as experimental UV-Vis spectroscopy. An extensive theoretical study on the molecular structure and UV-Vis...
Mahboobi, Tahereh Zardoost, Mohammad Reza Toosi, Mohammad Reza
Published in
Journal of Molecular Modeling
Phosphorene ability for delivery of mercaptopurine and fluorouracil was investigated by the density functional theory (DFT) method. However, the effects of Na, Ca, and Fe as dopants on phosphorene electronic properties such as HOMO and LUMO energies, density of states, chemical potential, electrophilicity index, softness, hardness, and its ability ...
Kovalenko, Andriy Neburchilov, Vladimir
Published in
Journal of Molecular Modeling
Using OpenMX quantum chemistry software for self-consistent field calculations of electronic structure with geometry optimization and 3D-RISM-KH molecular theory of solvation for 3D site distribution functions and solvation free energy, we modeled the reduction of CO2+H2 in ambient aqueous electrolyte solution of 1.0-M KH2PO4 into (i) formic acid H...
Gutiérrez-Flores, Jorge Hernández-Lemus, Enrique Cortés-Guzmán, Fernando Ramos, Estrella
Published in
Journal of Molecular Modeling
The origin, stability, and contribution to the formation of noncovalent interactions, such as hydrogen bonds and π − π stacking, have been already widely discussed. However, there are few discussions about the relevance of these weak interactions in DNA performance. In this work, we seek to shed light on the effect of hydrogen bonds and π − π stack...
Li, Hui Guan, Qiuping Jia, Zishang Wang, Xueye
Published in
Journal of Molecular Modeling
A series of novel tweezers based on bis(Zn-salphen) complex is theoretically studied. Density functional theory (DFT) method is used to investigate the switchable properties of terpy/bis(Zn-salphen) complex (1, terpy=2,2′:6′,2″-terpyridine) and Br-phtpy/bis(Zn-salphen) complex (2, Br-phtpy=4′-bromophenyl-2,2′:6′,2″-terpyridine). In this study, the ...
Jamalpure, Snehal Panditrao, Gauri Kulabhusan, Prabir Kumar Hameed, A. S. Sahul Paknikar, K. M. Joshi, Manali Rajwade, J. M.
Published in
Journal of Molecular Modeling
White spot disease caused by the white spot syndrome virus (WSSV) incurs a huge loss to the shrimp farming industry. Since no effective therapeutic measures are available, early detection and prevention of the disease are indispensable. Towards this goal, we previously identified a 12-mer phage displayed peptide (designated as pep28) with high affi...
Wang, Zhongqu Li, Yingji Sheng-Jiang, Gan Jing-Hui, Li Mei, Xiaoyu Rastegar, Somayeh F.
Published in
Journal of Molecular Modeling
Detection of NH3 at a trace level is nowadays of great importance. Here, we investigate the reactivity and sensitivity of a B36 borophene toward NH3 gas employing DFT calculations. The energetic results point out that the adsorption process strongly depends on the orientation of NH3 relative to the B36 sheet. An NH3 molecule preferentially interact...
Ran, Jiwei Hao, Xingguang Li, Kai Wang, Chi Song, Xin Sun, Xin Ning, Ping
Published in
Journal of Molecular Modeling
In this paper, the adsorption characteristics of HF and HCl over graphene were studied by the first-principles method. The results showed that the adsorption of HCl over graphene was a weak chemical adsorption, while HF was a weak physical adsorption. The density of states showed that HCl and graphene at − 4.3 eV are relative to the Fermi level. At...
