On the microstructures of the bulk of P3HT amorphous films obtained from two protocols: Insights from molecular dynamics simulations [0.03%]
基于两种方案获得的P3HT无定形薄膜体相微结构的分子动力学模拟研究
Ranylson Marcello L Savedra,Marlene Notélio B L de Morais,Melissa F Siqueira
Ranylson Marcello L Savedra
An influential factor for the microstructure of semiconductor polymer films is the solvent chosen for their processing and subsequent performance as an active layer in electronic and optical devices. In this paper, we address the solvent-po...
New insight into the mechanism of Pt(0)-catalyzed hydrosilylation reaction of (CH3)3SiH with CH2CHSi(CH3)3 [0.03%]
丙基硅烷催化氢化反应新见解
Yingying Gong,Qiuhong Mou,Dan Peng et al.
Yingying Gong et al.
The non-catalytic hydrosilylation reaction has much high activation energy due to large differences in the energy of HOMO-LUMO pairing and restriction of the orbital symmetry overlap. For Pt(0)-catalytic hydrosilylation, the electronic stru...
Omicron BA.1 and BA.2 variants increase the interactions of SARS-CoV-2 spike glycoprotein with ACE2 [0.03%]
奥密克戎BA.1和BA.2变异株增加了SARS-CoV-2刺突糖蛋白与ACE2的相互作用
Mert Golcuk,Ahmet Yildiz,Mert Gur
Mert Golcuk
SARS-CoV-2 infection is initiated by binding of the receptor-binding domain (RBD) of its spike glycoprotein to the peptidase domain (PD) of angiotensin-converting enzyme 2 (ACE2) receptors in host cells. Recently detected Omicron variant of...
Photodegradation of dye using Polythiophene/ZnO nanocomposite: A computational approach [0.03%]
聚噻吩/ZnO纳米复合材料光降解染料的计算研究
Shivangi Garg,Neetu Goel
Shivangi Garg
Incorporating nanostructured photocatalysts in polymers is a strategic way to obtain novel water purification systems. Here, we present density functional theory (DFT) study of Polythiophene/Zinc oxide (PTh/ZnO) nanocomposite with high phot...
Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy [0.03%]
双修饰稳定非IPR C72富勒烯:一种新的理论策略
Soumadip Banerjee,Tamalika Ash,Tanay Debnath et al.
Soumadip Banerjee et al.
The stabilization of non-IPR fullerenes for their isolation and characterization is an area of recent interest. In the present study, we have explored the stabilization techniques of C72 isomers via endo and exo-modifications and finally ap...
Functionalized carbon nanotubes as an alternative to traditional anti-HIV-1 protease inhibitors: An understanding towards Nano-medicine development through MD simulations [0.03%]
功能化碳纳米管作为传统抗HIV-1蛋白酶抑制剂的替代品——通过MD模拟理解纳米医学发展
Madhusmita Panda,Priyanka Purohit,Yixuan Wang et al.
Madhusmita Panda et al.
The Human Immunodeficiency Virus (HIV) has been the source of epidemic infection of AIDS for a longer period. One of the most difficult tasks is identifying novel medications that can help to decrease or control this global health hazard by...
Molecular dynamics simulations to study the role of biphenylalanine in promoting the antibacterial activity of ultrashort peptides [0.03%]
基于分子动力学模拟研究双苯丙氨肽促进超短抗菌肽的设计原理
Liling Zhao,Lei Liu,Haiyan Li et al.
Liling Zhao et al.
The hydrophobic amino acid biphenylalanine (B) plays a key role in the antibacterial activity of ultrashort peptides. In this study, the interactions of tetrapeptide BRBR-NH2 (BRBR) and pentapeptide BRBRB-NH2 (BRBRB) with dioleoylphosphatid...
Structural investigation of pathogenic variants in dihydropyrimidinase using molecular dynamics simulations [0.03%]
利用分子动力学模拟研究病原变异在二氢嘧啶酶结构中的作用
Koichi Kato,Tomoki Nakayoshi,Ayuka Nagura et al.
Koichi Kato et al.
Dihydropyrimidinase (DHP) is an enzyme that catabolizes the degradation of pyrimidine and fluoropyrimidine drugs such as 5-fluorouracil. DHP deficiency triggers various clinical symptoms and increases the risk of fluoropyrimidine drug toxic...
Pharmacophore modelling, docking and molecular dynamic simulation studies in the discovery of potential human renin inhibitors [0.03%]
人肾素抑制剂的药效团建模、对接和分子动力学模拟研究
Mohammad Halimi,Amirhossein Hajipasha
Mohammad Halimi
Hypertension is the main cause of human death and the Renin- Angiotensin- Aldosterone System (RAAS) has a key role in the control of human blood pressure. In this research a multi-step virtual screening strategy was applied in order to find...
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex [0.03%]
轴向/均夷位NH2和CN取代基对[(PY5Me2) MoO]+复合物的影响的QTAIM/IRI拓扑分析
Samir Kenouche,Jorge I Martínez-Araya
Samir Kenouche
By means of the Interaction Region Indicator (IRI) and Quantum Theory of Atoms in Molecules (QTAIM), the influence exerted by NH2 (amino) and CN (cyano) as electron donor and electron acceptor substituent groups, respectively, located at pa...