Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N2/H2 mixtures [0.03%]
用于吸附和膜分离CF4 / CH4，CH4 / H2，CH4 / N2和N2 / H2混合物的多功能MOFs的计算调查
Hakan Demir,Seda Keskin
Hakan Demir
The ease of functionalization of metal-organic frameworks (MOFs) can unlock unprecedented opportunities for gas adsorption and separation applications as the functional groups can impart favorable/unfavorable regions/interactions for the de...
Erica Hui,Jenna L Sumey,Steven R Caliari
Erica Hui
The advancement of click-functionalized hydrogels in recent years has coincided with rapid growth in the fields of mechanobiology, tissue engineering, and regenerative medicine. Click chemistries represent a group of reactions that possess ...
Molecular insights into Mmpl3 leads to the development of novel indole-2-carboxamides as antitubercular agents [0.03%]
MMPL3的分子机制揭示出新型吲哚-2-甲酰胺抗结核药物的发展
Rajdeep Ray,Sumit Raosaheb Birangal,Fajeelath Fathima et al.
Rajdeep Ray et al.
Tuberculosis (TB) is an air-borne infectious disease and is the leading cause of death among all infectious diseases globally. The current treatment regimen for TB is overtly long and patient non-compliance often leads to drug resistant TB ...
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors [0.03%]
用于快速评估聚合物半导体局部结构的杂化粗粒度原子模型的发展
Maryam Reisjalali,Rex Manurung,Paola Carbone et al.
Maryam Reisjalali et al.
Decades of work in the field of computational study of semiconducting polymers using atomistic models illustrate the challenges of generating equilibrated models for this class of materials. While adopting a coarse-grained model can be help...
Heterogeneous protein co-assemblies with tunable functional domain stoichiometry [0.03%]
组分可调的功能域蛋白杂聚体组装
Shaheen A Farhadi,Antonietta Restuccia,Anthony Sorrentino et al.
Shaheen A Farhadi et al.
In nature, the precise heterogeneous co-assembly of different protein domains gives rise to supramolecular machines that perform complex functions through the co-integrated activity of the individual protein subunits. A synthetic approach c...
Jiayi Dou,Inna Goreshnik,Cassie Bryan et al.
Jiayi Dou et al.
Genetic selection combined with next-generation sequencing enables the simultaneous interrogation of the functionality and stability of large numbers of naturally occurring, engineered, or computationally designed protein variants in parall...
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease [0.03%]
针对SARS-CoV-2主蛋白酶结合药物再利用的热力学和结构见解
Shunzhou Wan,Agastya P Bhati,Alexander D Wade et al.
Shunzhou Wan et al.
Although researchers have been working tirelessly since the COVID-19 outbreak, so far only three drugs - remdesivir, ronapreve and molnupiravir - have been approved for use in some countries which directly target the SARS-CoV-2 virus. Given...
Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization [0.03%]
理性设计的折叠多聚体免疫佐剂通过促进细菌膜去极化增强抗生素疗效
Kaushik Nath Bhaumik,Anasztázia Hetényi,Gábor Olajos et al.
Kaushik Nath Bhaumik et al.
The negative membrane potential of bacterial cells influences crucial cellular processes. Inspired by the molecular scaffold of the antimicrobial peptide PGLa, we have developed antimicrobial foldamers with a computer-guided design strategy...
Engineering bio-inspired peptide-polyurea hybrids with thermo-responsive shape memory behaviour [0.03%]
具有温度响应形状记忆行为的仿生肽-聚尿素杂化材料的设计与合成
Daseul Jang,Chase B Thompson,Sourav Chatterjee et al.
Daseul Jang et al.
Inspired by Nature's tunability driven by the modulation of structural organization, we utilize peptide motifs as an approach to tailor not only hierarchical structure, but also thermo-responsive shape memory properties of conventional poly...
Probing transport limitations in thick sintered battery electrodes with neutron imaging [0.03%]
利用中子成像探测厚烧结电池电极的传输限制因素
Ziyang Nie,Samuel Ong,Daniel S Hussey et al.
Ziyang Nie et al.
Lithium-ion batteries have received significant research interest due to their advantages in energy and power density, which are important to enabling many devices. One route to further increase energy density is to fabricate thicker electr...