F Mine Balcı,Nevin Uras-Aytemiz
F Mine Balcı
This study investigates the role of vacancy defects in s-I clathrate hydrate structures, particularly in the presence of ethylene oxide (EO) molecules, through first-principles calculations. The structural properties, formation energies, an...
Strategic control of electron donation in D-A-π-A dyes: Insights from DFT calculations for enhanced DSSC and NLO performance [0.03%]
给体-受体-π桥-给体染料的理论设计与性能研究
Ruba A Alolyan,Nuha Wazzan
Ruba A Alolyan
Dye-sensitized solar cells (DSSCs) are cost-effective and environmentally sustainable alternatives to traditional solar cells. In this study, two groups of novel metal-free organic (MFO) sensitizers (A1 and A2) were designed by modifying th...
Structural characterization of Aurora kinase B modulation by Epigallocatechin gallate: Insights from docking and dynamics simulations [0.03%]
儿茶素对 Aurora 激酶 B 调节的结构特征研究：来自对接和动态模拟的见解
Prashanth S Javali,Kavitha Thirumurugan
Prashanth S Javali
Aurora Kinase B (AURKB) is crucial for chromosome alignment, segregation, and cytokinesis, phosphorylating essential proteins for accurate cell division. Mutations and overexpression of AURKB are common in various cancers. Inhibiting AURKB ...
Molecular dynamics study of functionalized carbon nanotube loaded with multiple doxorubicin targeted to folate receptor α [0.03%]
多功能化载阿霉素碳纳米管的分子动力学研究及靶向叶酸受体α能力探究
Cuihong Wang,Xin Gao,Yue Jiang et al.
Cuihong Wang et al.
Two novel targeted drug delivery systems (DDSs) were designed: folate (FOL) conjugated (9, 9) carbon nanotube (CNT) loaded with 20 doxorubicin (DOX) molecules (FOL-CNT/20DOX) and folate (FOL) conjugated carboxylated (9, 9) CNT (COOH-CNT) lo...
Molecular insight into transport properties of Troger's base based polyimide membrane [0.03%]
基于Troger底物的聚酰亚胺膜传输性能的分子机制研究
Feng Gu,Yunqin Xiao,Wenxiu Zou et al.
Feng Gu et al.
Molecular Dynamics (MD) simulations were employed to investigate the transport properties of three polyimides comprising various diamines and dianhydrides. The diamines were 2,8-diamine-4,10-dimethyl-6H,12H-5,11-methanodibenzo[b,f][1,5]diaz...
Insilico molecular characterization of a cyanobacterial lytic polysaccharide monooxygenase [0.03%]
蓝藻裂解多糖单加氧酶的分子表征
Rodrigo Virgolino,Andrei Siqueira,Juliana Cassoli et al.
Rodrigo Virgolino et al.
Lytic polysaccharide monooxygenases (LPMOs) are copper-dependent enzymes that catalyze the oxidative cleavage of β(1-4) glycosidic bonds and have attracted considerable attention because of their potential for enhancing efficiency in degra...
Exploring the electronic structure, mechanical stability and optoelectronic responses of arsenic-based M2AsX (M = Nb, Mo and X = C, N) MAX phase ceramics [0.03%]
基于砷的M2AsX(M=Nb，Mo和X=C，N)MAX相陶瓷的电子结构、机械稳定性和光电子响应的研究
Mubashar Ali,Zunaira Bibi,Tehreem Fatima et al.
Mubashar Ali et al.
This study utilizes first-principles computations to examine the electronic structure, mechanical stability, and optoelectronic responses of arsenic-based M2AsX (M = Nb, Mo and X = C, N) ceramics. We assessed the stability of these compound...
Discovery of novel microsomal prostaglandin E2 synthase 1 (mPGES-1) inhibitors by a structurally inspired virtual screening study [0.03%]
基于结构的虚拟筛选发现新型微粒体前列腺素E2合成酶-1(mPGES-1)抑制剂
Abdurrahman Olğaç,Paul M Jordan,Christian Kretzer et al.
Abdurrahman Olğaç et al.
Prostaglandin (PG) E2 is a pro-inflammatory lipid mediator derived from the metabolism of arachidonic acid (AA) by cyclooxygenases (COX) and PGE2 synthases. Nonsteroidal anti-inflammatory drugs (NSAIDs), commonly used in the treatment of in...
Structure-based analysis of missense mutations impacting the catalytic and substrate binding sites of hRPE65 [0.03%]
基于结构的分析影响hRPE65催化和底物结合位点的错义突变的方法
Giulio Poli,Marco Macchia,Tiziano Tuccinardi
Giulio Poli
hRPE65 is a critical enzyme in the retinoid visual cycle and is implicated in retinal diseases caused by missense mutations that affect its function. However, many hRPE65 variants of uncertain significance (VUS) remain unclassified, hinderi...
A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug [0.03%]
纯硅和硅掺杂的硼氮化物伊里达单层作为羟基脲药物有效传感器的DFT研究
Chou-Yi Hsu,Mohammed Hashim Mohammed,Dharmesh Sur et al.
Chou-Yi Hsu et al.
Investigating effective nanomaterials for the detection of hydroxyurea anticancer drugs is essential for promoting human health and safeguarding environmental integrity. This research utilized first-principles estimations for examining the ...