The radical scavenging activity of abietane diterpenoids: Theoretical insights [0.03%]
abietaene二萜类化合物的自由基清除活性：理论见解
Nguyen Minh Tam,Nguyen Minh Thong,Trinh Le Huyen et al.
Nguyen Minh Tam et al.
Salvia species are frequently used in traditional medicine and are a source of diterpenoid antioxidants. In this study, the hydroperoxide radical scavenging activity of seven known abietane diterpenoids (ADs), isolated from Salvia barrelier...
Which species does the virus like most: Binding modes study between SARS-CoV-2 S protein and ACE2 receptor [0.03%]
冠状病毒喜欢哪种物种：S蛋白和ACE2受体的结合模式研究
Sheng Guo,Jing Yang,Yu Lei et al.
Sheng Guo et al.
Background: The emergence of a novel coronavirus (SARS-CoV-2) has been spreading worldwide in 2020. Coronaviruses could mainly cause respiratory tract infections in humans and multiple system infections in many animals. T...
A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene [0.03%]
理论计算指导下氮气在缺陷石墨烯负载镍四聚体表面活化机制研究
N Saeidi,M D Esrafili,J J Sardroodi
N Saeidi
The electrochemical reduction of N2 is an important industrial process, which offers an alternative route to the Haber-Bosch procedure for NH3 production. Here, by the method of first-principles calculations, we introduce Ni4 supported defe...
Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB) [0.03%]
寻找分子内芳香性辅助氢键(AAHB)中直接的能量结构相关性
Marek Lozynski,Danuta Rusinska-Roszak
Marek Lozynski
A predictive model for intramolecular hydrogen bond energy (EHB) calculation of polyaromatic ortho-hydroxyaldehydes based on a set of small, functionalized hydrocarbons is developed. The complete data set of 18 compounds was used for this s...
Destabilization of the Alzheimer's amyloid-β protofibrils by THC: A molecular dynamics simulation study [0.03%]
大麻酚_destabilization_阿尔茨海默病淀粉样蛋白_原纤维的分子动力学模拟研究
Pavan Krishna Kanchi,Ashok Kumar Dasmahapatra
Pavan Krishna Kanchi
Alzheimer's disease is a leading cause of dementia in the elderly population for which there is no cure at present. Deposits of neurotoxic plaques are found in the brains of patients which are composed of fibrils of the amyloid-β peptide. ...
Mohd Ahsan,Chinmai Pindi,Sanjib Senapati
Mohd Ahsan
Water can act as catalyst is perhaps the most intriguing property reported of this molecule in the last decade. However, despite being an integral part of many enzyme structures, the role of water in catalyzing enzymatic reactions remains s...
DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications [0.03%]
用于电子和非线性光学应用的单个和多个碱金属掺杂C24富勒烯的DFT研究
Naveen Kosar,Hira Tahir,Khurshid Ayub et al.
Naveen Kosar et al.
The geometric, electronic and nonlinear properties of exohedral and endohedral single and multiple alkali metal (Li, Na and K) atom doped C24 fullerene are studied. First, the most stable orientations at the most stable spin state are evalu...
Physical interactions driving the activation/inhibition of calcium/calmodulin dependent protein kinase II [0.03%]
调控钙/钙调素依赖型蛋白激酶II激活/抑制的物理相互作用
Eliana K Asciutto,Sergio Pantano,Ignacio J General
Eliana K Asciutto
CaMKII is a protein kinase whose function is regulated by the binding of the Calcium/Calmodulin complex (Ca2+/CaM). It is a major player in the Long Term Potentiation process where it acts as a molecular switch, oscillating between inhibite...
Identification of viable TCDD access pathways to human AhR PAS-B ligand binding domain [0.03%]
人AhR-PAS-B结合域TCDD接触途径的鉴定
Mosè Casalegno,Guido Raos,Guido Sello
Mosè Casalegno
Unintentionally released in the environment as by-products of industrial activities, dioxins, exemplified by 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), represent a primary concern for human health. Exposure to these chemicals is known to p...
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms [0.03%]
基于联合疗法的筛选发现天然产物和FDA批准药物中针对SARS-CoV-2的高效抑制剂及其通过两种不同的作用机制发挥作用
Daniel M Shadrack,Geradius Deogratias,Lucy W Kiruri et al.
Daniel M Shadrack et al.
The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational drug repurposing repre...