Conformational exploration of RbgA using molecular dynamics: Possible implications in ribosome maturation and GTPase activity in different nucleotide bound states [0.03%]
RbgA的分子动力学构象探索：在其结合不同核苷酸时，其在核糖体成熟和GTP酶活性中的可能影响
N Upendra,S Krishnaveni
N Upendra
Ribosome biogenesis GTPase A (RbgA) is involved in the late steps of the 50S ribosomal subunit maturation by binding into the 45S pre-ribosomal subunit. The association of RbgA to the 45S intermediate subunit depends on its bound nucleotide...
Molecular dynamics simulation of edge crack propagation in single crystalline alpha quartz [0.03%]
单晶α石英边裂纹扩展的分子动力学模拟
Fatemeh Molaei
Fatemeh Molaei
Edge crack propagation of single-crystalline alpha quartz under mode I loading condition was investigated using a molecular dynamics simulation. Five different crack lengths are used to analyze the effects of crack length on each sample's c...
On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation [0.03%]
功能化碳化硅纳米管增强聚合物纳米复合材料的力学性能和断裂分析的分子动力学研究
M Eghbalian,R Ansari,S Haghighi
M Eghbalian
The mechanical characteristics of reinforced polymer nanocomposites with Hydrogen (H)- and Fluorine (F)-functionalized silicon carbide nanotubes (H-and F-fSiCNTs) are investigated herein using molecular dynamics (MD) simulations. The effect...
In silico development of new PET radiopharmaceuticals from mTOR inhibitors [0.03%]
新的正电子发射断层显像放射药物从mTOR抑制剂的计算机模拟开发工作中获得
Anthuan Ferino-Pérez,Fritz-Line Vélayoudom,Lyonel Belia et al.
Anthuan Ferino-Pérez et al.
Rapamycin (or sirolimus) is a macrolide that has shown to be useful as an immunosuppressant and that was studied in metabolic, neurological, or genetic disorders. Rapamycin is a specific natural inhibitor of the mechanistic target of rapamy...
In-silico design of peptides for inhibition of HLA-A*03-KLIETYFSK complex as a new drug design for treatment of multiples sclerosis disease [0.03%]
HLA-A*03-KLIETYFSK复合物的抑制肽的虚拟设计作为多发性硬化症疾病的新的药物设计中的应用
Zahra Ghobadi,Karim Mahnam,Mostafa Shakhsi-Niaei
Zahra Ghobadi
Multiple sclerosis is recognized as a chronic inflammatory disease. Human leukocyte antigen (HLA) plays an important role in initiating adaptive immune responses. HLA class I is present in almost all nucleated cells and presents the cleaved...
Machine learning and deep learning enabled fuel sooting tendency prediction from molecular structure [0.03%]
机器学习和深度学习赋能的基于分子结构的燃油积炭倾向预测
Runzhao Li,Jose Martin Herreros,Athanasios Tsolakis et al.
Runzhao Li et al.
Soot formation models become increasingly important in advanced renewable fuels formulation for soot reduction benefit. This work evaluates performance of machine learning (ML) and deep learning (DL) to predict yield sooting index (YSI) fro...
Structural anomalies in a published NMR-derived structure of IRAK-M [0.03%]
已发表的IRAK-M的NMR衍生结构中的结构异常
Hessel Poelman,Hans Ippel,Berke Gürkan et al.
Hessel Poelman et al.
Signaling by Toll-Like Receptors and the Interleukin-1 Receptor (IL1-R) involves intracellular binding of MyD88, followed by assembly of IL1-R Associated Kinases (IRAKs) into the so-called Myddosome. Using NMR, Nechama et al. determined the...
Exploiting the glycan receptor-binding site of PltB subunit in salmonella typhi toxin for novel inhibitors: An in-silico approach [0.03%]
利用伤寒沙门氏菌毒素PltB亚基的糖基受体结合位点寻找新型抑制剂：一种计算机模拟方法
Ephraim Felix Marondedze,Penny Poomani Govender
Ephraim Felix Marondedze
Salmonella typhi (S. typhi), a gram-negative bacterium responsible for gastroenteritis - typhoid - has continually evolved into drug-resistant strains with the most recent being the haplotype H58 strain. The haplotype H58 strain has spread ...
Binding interaction of a potential statin with β-lactoglobulin: An in silico approach [0.03%]
一种潜在降胆固醇药物与β-乳球蛋白的结合相互作用：一种计算机辅助研究方法
Indrani Baruah,Gargi Borgohain
Indrani Baruah
This article reports the interaction between a synthetic statin, fluvastatin with bovine milk protein, β-lactoglobulin (BLG) through docking, constant pH molecular dynamics simulation (cpHMD) and binding free energy calculations. Docking p...
The steroid mometasone alters protein containing lung surfactant monolayers in a concentration-dependent manner [0.03%]
类固醇倍氯米松以浓度依赖性方式改变肺表面活性物质单层中的蛋白质含量
Mohammad Zohurul Islam,Sheikh I Hossain,Evelyne Deplazes et al.
Mohammad Zohurul Islam et al.
Mometasone is an investigational anti-inflammatory steroidal drug to treat inflammation via pulmonary administration. For steroid drugs to be effective they need to be adsorbed by lung surfactants, a thin monolayer at the air-water interfac...