A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2) [0.03%]
DFT对砷掺杂对黄铁矿(FeS2)的电子结构和电化学活性影响的研究
Hossein Nourmohamadi,Mehdi D Esrafili,Valeh Aghazadeh
Hossein Nourmohamadi
Pyrite (FeS2) is a semiconductor mineral with electronic structural properties that are heavily influenced by trace elements in its composition. It has been demonstrated experimentally that the reduction of Fe3+ ions is significantly enhanc...
Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase [0.03%]
优化有机磷酸酯与按蚊乙酰胆碱酯酶相互作用的共价对接
Thankhoe A Rants&#x;o,C Johan van der Westhuizen,Robyn L van Zyl
Thankhoe A Rants&#x;o
Organophosphates (OPs) used as potent insecticides for malaria vector control, covalently phosphorylate the catalytic serine residue of Anopheles gambiae AChE (AgAChE) in a reaction that liberates their leaving groups. In the recent 10-year...
Predicting novel drug candidates against Covid-19 using generative deep neural networks [0.03%]
使用生成式深度神经网络预测针对新冠肺炎的新型药物候选化合物
Santhosh Amilpur,Raju Bhukya
Santhosh Amilpur
The novel Coronavirus outbreak has created a massive economic crisis, and many succumb to death, disturbing the lives of mankind all over the world. Currently, there are no viable treatment for this condition, drug development approaches ar...
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran [0.03%]
氟离子诱导螺吡喃开环过程的DFT/TD-DFT研究方法
Siddhiben Kediya,Anu Manhas,Mohsin Y Lone et al.
Siddhiben Kediya et al.
DFT/TD-DFT methods were used to determine the fluoride anion sensing mechanism of 3',6'-Bis(tert-butyldimethylsilyloxy)spiro[benzo[f]chromene3,9'ffuorene], abbreviated as SP. The description of ring opening in the ground state of SP molecul...
Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite [0.03%]
甲醇和乙醇在ZSM-5沸石中的吸附与扩散行为的分子动力学模拟研究
Zahra Keyvanloo,Ali Nakhaei Pour,Fatemeh Moosavi et al.
Zahra Keyvanloo et al.
Due to the importance of synthesis gas's entire conversion to methanol, the separation of methanol from unconverted synthesis gas is an industrial challenge. In this work, the influence of temperature, guest molecules concentrations (methan...
Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations [0.03%]
细菌锌金属蛋白酶的选择性抑制剂的提出：分子力学和从头算分子轨道计算
Kyohei Imai,Ryosuke Saito,Takuya Ezawa et al.
Kyohei Imai et al.
The zinc metalloprotease pseudolysin (PLN) secreted from Pseudomonas aeruginosa degrades extracellular proteins to produce bacterial nutrition, and various types of PLN inhibitors have been developed to suppress the bacterial growth. Howeve...
Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition [0.03%]
与SARS-CoV-2主蛋白酶相互作用的小分子：计算所有原子微秒MD模拟，PELE蒙特卡罗模拟和体外活性抑制的确定
Julia Liang,Eleni Pitsillou,Katherine Ververis et al.
Julia Liang et al.
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused the ongoing COVID-19 pandemic. With some notable exceptions, safe and effective vaccines, which are now being widely distributed globally, have largely begun to sta...
Computer analysis of the relation between hydrogen bond stability in SOD1 mutants and the survival time of amyotrophic lateral sclerosis patients [0.03%]
计算机分析SOD1突变体中氢键稳定性与肌萎缩侧索硬化症患者生存时间的关系
Nikolay A Alemasov,Vladimir S Timofeev,Nikita V Ivanisenko et al.
Nikolay A Alemasov et al.
Background and objective: Mutations in the SOD1 protein can lead to the death of motor neurons, which, in turn, causes an incurable disease called amyotrophic lateral sclerosis (ALS). At the same time, the mechanism of th...
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease [0.03%]
PF-07321332抑制剂与SARS-CoV-2主蛋白酶之间非共价相互作用的特征分析
Marina Macchiagodena,Marco Pagliai,Piero Procacci
Marina Macchiagodena
We have studied the non-covalent interaction between PF-07321332 and SARS-CoV-2 main protease at the atomic level using a computational approach based on extensive molecular dynamics simulations with explicit solvent. PF-07321332, whose che...
Surface functionalization of boron nitride nanosheet with folic acid: Toward an enhancement in Doxorubicin anticancer drug loading performance [0.03%]
氮化硼纳米片的表面叶酸功能化：提高阿霉素抗癌药物负载性能
Safar Ali Nazari,Farzaneh Farzad,Ahmad Haghi et al.
Safar Ali Nazari et al.
Loading of the Doxorubicin (DOX) as an anticancer drug molecule on boron nitride (BN) nanosheets with different sizes, in the presence and absence of Folic Acid (FA) functional groups, are investigated using molecular dynamic simulations. T...