Matheus Vf Ferraz,W Camilla S Adan,Tayná E Lima et al. Matheus Vf Ferraz et al.

The design of proteins capable effectively binding to specific protein targets is crucial for developing therapies, diagnostics, and vaccine candidates for viral infections. Here, we introduce a complementarity-determining region (CDR) graf...

Shuaishuai Zhao,Li Liu,Zhihao Li et al. Shuaishuai Zhao et al.

This paper first selected the most effective miscibility-reducing agent through molecular simulation experiments and core displacement experiments, and subsequently evaluated the injection effect of the miscibility-reducing agent on heightening the recovery rate of CO2 flooding in low-permeability reservoir...As demonstrated by the molecular simulation results, selected miscibility-reducing agents displayed desirable electron transfer ability with CO2; Triisobutyl citrate can effectively heighten the aggregation degree of CO2 molecules and lessen the aggregation degree of asphaltene molecules, with the most

Qingsi Zhao,Gaoyue Dong,Xinyue Zhang et al. Qingsi Zhao et al.

This study aims to identify core Traditional Chinese Medicine compound prescriptions (TCM CPs) for Primary Liver Cancer (PLC) and their underlying mechanisms. A comprehensive search was conducted using China National Knowledge Infrastructur...

Jeongae Kim,Yanming Zhang,Shweta Burgula et al. Jeongae Kim et al.

Silk is a natural biopolymer with outstanding mechanical properties due to its nanocomposite microstructure of crystalline β-sheets in an amorphous matrix. However, there remains a lack of understanding of the relationship between amino ac...

Marilin E Aquino,Silvina R Drago,Luis P Schierloh et al. Marilin E Aquino et al.

The aims of this work were to purify mannoproteins from brewer's spent yeast, to evaluate the neuroprotective and antioxidant properties of peptides generated by a simulated gastrointestinal digestion (SGID), and to identify the peptides re...

Mohamed Azzouzi,Walid Daoudi,Omar Dagdag et al. Mohamed Azzouzi et al.

This study reports the synthesis and corrosion inhibition evaluation of two imidazo[1,2-a]pyrimidine-Schiff base derivatives (IPY 1 and IPY 2) for mild steel (MS) in 1.0 M HCl solution. Using weight loss (WL), potentiodynamic polarization (...

Fatemeh Amini,Khansa Ismaeal Abbas,Jahan B Ghasemi Fatemeh Amini

Targeting α-glucosidase is essential for diabetes treatment, as it inhibits carbohydrate breakdown in the small intestine, helping to control blood glucose levels. This study aimed to design and computationally analyze sugar-based compound...

Knolin K Thachil,V Soumya Knolin K Thachil

The stability of highly docked complex was analyzed by molecular simulation studies and the results confirmed the docking outcomes thereby making it as a potential SRC kinase inhibitor.

Abdulazez Alzhrani,Cynthia J Jameson,Sohail Murad Abdulazez Alzhrani

We report molecular simulation studies using molecular dynamics (MD) to investigate the absorption of organic compounds including phenol, chlorophenol, guaiacol, benzyl alcohol, and phenethyl alcohol at the aqueous-PDMS interface, and focus on temperature-dependent behavior.

Kunj B Mishra Kunj B Mishra

Ruthenium (II) catalyzed click chemistry enable the highly efficient and selective synthesis of 1,5-disubstituted 1,2,3-triazoles. This method provides exclusive formation of the desired 1,5-regioisomer. In the past twenty years, these reac...