Substituent effects on CO2 adsorption in functionalized porphyrins: Mechanistic insights into electronic structure and interfacial selectivity [0.03%]
官能化卟啉中CO2吸附的取代基效应：电子结构和界面选择性机制研究
İskender Muz,Mustafa Kurban
İskender Muz
Understanding how peripheral substituents control adsorption and electronic response is essential for the molecular design of porphyrin-based CO2-responsive materials. In this work, pristine porphyrin and eight substituted derivatives beari...
Predicting PROTAC degradation activity and selectivity of effective E3 ligase through harnessing a combination of AtomPair fingerprints and multiple machine learning algorithms [0.03%]
通过结合AtomPair指纹和多种机器学习算法预测PROTAC降解活性及有效E3连接酶的选择性
Sanjeevi Pandiyan,Mengya Zhou,Yue Chen et al.
Sanjeevi Pandiyan et al.
Proteolysis targeting chimeras (PROTACs) are drugs that recruit target proteins and E3 ligases to leverage the ubiquitin-proteasome system (UPS) for specific degradation of proteins. This approach has received significant attention because ...
Supramolecular host-guest interactions of TRYVIO and VAFSEO with a benzotriazole nanocapsule: A density functional theory study [0.03%]
苯并三唑纳米胶囊与TRYVIO和VAFSEO的超分子主客体相互作用：密度泛函理论研究
Tayyaba Farzand,Mubeen Naz,Sidra Latif et al.
Tayyaba Farzand et al.
The potential of a benzotriazole-based supramolecular nanocapsule (Cap-GB) as a drug delivery carrier for chronic kidney disease (CKD) therapeutics was investigated using density functional theory (DFT). The geometry optimization and intera...
Fullerene-superatom nanocluster adducts. On the C60-M@Si162+ (M=Cr, Mo, W) interaction towards hybrid materials [0.03%]
富勒烯超原子纳米团簇复合物。关于C60-M@Si162+（M=Cr，Mo，W）相互作用以形成混合材料的研究
Peter L Rodríguez-Kessler,Alvaro Muñoz-Castro
Peter L Rodríguez-Kessler
The formation of hybrid materials is fundamental for the design and obtention of tunable molecular materials for advancing molecular electronics and nanotechnology. Here, the M@Si162+ (M = Cr, Mo, W) triad and their M@Si162+-C60 adducts, hi...
Unveiling the auxiliary acceptor role of azo spacers in triphenylamine-based sensitizers: A computational insight into spectral broadening and charge transfer mechanisms [0.03%]
偶氮基元在三芳胺类染料分子中辅助受体的作用：拓宽吸收光谱及电荷传输机制的理论研究
Damián Delgado-Montiel,Norma Flores-Holguín,Jesús Baldenebro-López et al.
Damián Delgado-Montiel et al.
A computational study was conducted on eight novel triphenylamine-based donor-π-acceptor sensitizers to elucidate the auxiliary acceptor mechanism of electron-deficient spacers in dye-sensitized solar cells. The investigated molecular syst...
DNA origami nanotweezer as a programmable nanoligand holder: A hybrid ANM-oxDNA simulation study [0.03%]
基于ANM-oxDNA的混合动力学模拟研究DNA折纸纳米镊作为可编程纳米配体固定器
Faezeh Damroudi,Reza Soheilifard
Faezeh Damroudi
DNA origami nanodevices enable programmable control of nanoscale motion and force transduction through sequence-defined structural design. Understanding how ligand attachment geometry affects their mechanical response requires quantitative ...
GLP-1R R131Q links long-range conformational remodeling to cellular stress phenotypes [0.03%]
GLP-1R R131Q 通过远距离结构重塑与细胞应激表型相关联
Takashi Kato,Noriko Inomata,Keiko Serizawa et al.
Takashi Kato et al.
Glucagon-like peptide-1 receptor (GLP-1R) agonists show substantial inter-individual variability in efficacy, but the structural basis by which common GLP-1R variants alter receptor behavior remains unclear. We examined the GLP-1R R131Q var...
Understanding the synergistic role of Ni/Pt doping and γ-Al2O3 support in tuning CO2 adsorption and activation on Cu13 nanoclusters [0.03%]
镍/铂掺杂和γ-al2o3载体在调节cu13纳米团簇上二氧化碳吸附活化中的协同作用的理解
Qamar Abuhassan,Husni Farah,O S Waleed et al.
Qamar Abuhassan et al.
Metal nanoclusters supported on metal oxides are known to exhibit high catalytic performance in a range of reactions, with their shape and oxidation state, key factors influencing catalytic behavior, often governed by the support material. ...
Mechanistic elucidation of strictosidine synthase-catalyzed Pictet-Spengler reaction for rare piperazine-indole scaffold formation [0.03%]
严格西地兰合成酶催化的Pictet-Spengler反应促进罕见的哌嗪-吲哚骨架形成的机制阐明
Yuanyuan Chen,Shiqing Zhang,Wanqing Lu et al.
Yuanyuan Chen et al.
Strictosidine synthase (STR) is an enzyme catalyzing the Pictet-Spengler (PS) reaction between tryptamine and secologanin to generate strictosidine. The product is a key intermediate in the biosynthesis of numerous indole alkaloids in plant...
Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors [0.03%]
基于机器学习的药物再利用的平衡与非平衡热力学：发现高亲和力WEE1激酶抑制剂指导研究
Stalin Arulsamy,Tathagata Chanda,Wajid Aslam Khan et al.
Stalin Arulsamy et al.
WEE1 kinase represents a promising therapeutic target in oncology due to its critical role in cell cycle checkpoint regulation. Traditional drug discovery for WEE1 inhibitors has been constrained by the time and resource demands of conventi...